lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCC1CCCCC1
InChIKey: LCSMODPSWXEJLH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 350.47, ALogP 3.94, HBA 6, HBD 2, PSA 95.64, QED 0.74
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc3ccccc3c2)cc1
InChIKey: VPKUSUGFYRZVKW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 362.43, ALogP 2.81, HBA 4, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccsn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: WRXULZQMXCQLIN-AWEZNQCLSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at P2X1 receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.96, ALogP 3.24, HBA 9, HBD 2, PSA 131.57, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)cc1
InChIKey: QFPAMUZIRWPPKB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.64, ALogP 4.61, HBA 8, HBD 2, PSA 101.28, QED 0.28
Compound (SMILES): CCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIKey: KBPBNZRHOWWRCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 466.5, ALogP 5.36, HBA 9, HBD 2, PSA 125.11, QED 0.35
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: HYRSOCCYHCESGJ-RBUKOAKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated 10 mins in presence of NADPH by solid phase extraction mass spectrometry analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 469.83, ALogP 3.92, HBA 6, HBD 2, PSA 113.39, QED 0.66
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ncccc1C(F)(F)F
InChIKey: NUYBPCYMEPUOQE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 446.52, ALogP 4.19, HBA 4, HBD 0, PSA 39.68, QED 0.64
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCNC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)cc2)C(C)(C)C)cc1
InChIKey: QUWWUNJGSUEYJK-VYTHLTJUSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Binding affinity to wild-type human partial length AKT3 expressed in bacterial expression system assessed as residual binding level by Kinomescan method
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1097.87
Compound (SMILES): NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WNBSRRDTYWNYHA-DZUOILHNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as inhibition constant using ACC-GKPILFFRILK-(DNP)-(dR)-NH2 as substrate by spectrophotometric analysis
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 632.71, ALogP 2.23, HBA 7, HBD 6, PSA 197.15, QED 0.12
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCN(C)S3(=O)=O)n2)c1
InChIKey: GAXNSRXKNPVDFN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 499.62, ALogP 2.82, HBA 9, HBD 1, PSA 104.96, QED 0.42
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(/C=C/C(=O)NO)cc5)cc34)C21
InChIKey: OYPZLONUGJGMDS-IZZDOVSWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His-tagged human HDAC3 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 512.54, ALogP 4.55, HBA 5, HBD 3, PSA 97.9, QED 0.21
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1
InChIKey: UJTDYOXTXGBHEG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.33, ALogP 5.47, HBA 6, HBD 1, PSA 86.09, QED 0.39
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CN1CCCc1noc2cc(F)ccc12
InChIKey: XJRRFUVZISYAJG-KSSFIOAISA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor transfected in CHO-K1 cells measured after 120 mins by scintillation counting method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 508.04, ALogP 5.21, HBA 6, HBD 1, PSA 75.44, QED 0.37
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4c(C#N)cnc4C(N)=N3)c2)cn1
InChIKey: KEJARRYEPKQENB-FQEVSTJZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 420.41, ALogP 1.58, HBA 9, HBD 2, PSA 144.1, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: MZDMDFWEUYOXDZ-GVDXARJFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 890.69, ALogP 3.46, HBA 24, HBD 2, PSA 299.82, QED 0.15
Compound (SMILES): O=Cc1ccc2c(n1)N(C(=O)Nc1cc(NC3CC3)c(C#Cc3ccccn3)cn1)CCC2
InChIKey: JXGFOELAWWJSDR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.49, ALogP 3.64, HBA 6, HBD 2, PSA 100.11, QED 0.48
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3ccn(C)n3)cc2n1C
InChIKey: AHGYJAJOWBWPKC-LLVKDONJSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 350.43, ALogP 2.49, HBA 8, HBD 2, PSA 100.72, QED 0.75
Compound (SMILES): C/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GGRUOVZILIUOLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in CHO-K1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding by liquid scintillation counting method
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 555.03, ALogP 4.4, HBA 3, HBD 1, PSA 103.72, QED 0.45
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccccc3C(F)(F)F)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: AICXTPKDVHJHCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 3789.5 nM (pChEMBL 5.420000076293945)
Descriptors: MW 449.43, ALogP 3.96, HBA 6, HBD 1, PSA 86.35, QED 0.62
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ncc[nH]1
InChIKey: IKBLTXGEZQHUJB-RWDOKKOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor in presence of SNC80 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1Cc1ccc(F)cc1
InChIKey: XKBACCJVCIHQMK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 348.38, ALogP 3.15, HBA 6, HBD 2, PSA 95.64, QED 0.59
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccoc1
InChIKey: WBSVANNKUKFNOK-UQCSYHANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 28.63 nM (pChEMBL 7.539999961853027)
Descriptors: MW 436.51, ALogP 2.35, HBA 6, HBD 3, PSA 95.17, QED 0.68
Compound (SMILES): Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)n3)c[nH]c2n1
InChIKey: HAPIHWIYVZOFQR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by TR FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.36, ALogP 3.2, HBA 6, HBD 3, PSA 105.4, QED 0.51
Compound (SMILES): CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4ccc(F)c(N)c4o3)=NC2c2ccc(C)cc2Cl)cn1
InChIKey: IYXWIOZZAOICJH-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Mus musculus
UniProt: Q9R0N0
Assay: Inhibition of mouse GALK1
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 537, ALogP 4.43, HBA 9, HBD 4, PSA 135.39, QED 0.27
Compound (SMILES): CC(=O)N(C)C1CCN(c2cc(F)cc(NC(=O)c3cc4c(F)ccc(C)c4[nH]3)c2)C1
InChIKey: ZNRYMFGQJYWIRE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of MMSET (953 to 1240 residues) (unknown origin) by Alpha Screen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.47, ALogP 4.06, HBA 3, HBD 2, PSA 68.44, QED 0.66
Compound (SMILES): C=CC(=O)N1CC[C@H](Oc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
InChIKey: HIMUHMBGRATXMK-LBPRGKRZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 351.37, ALogP 1.48, HBA 5, HBD 2, PSA 103.97, QED 0.69
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: OILFXMJWXJFNKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human Adenosine A1 receptor expressed in Flp-In-CHO cell membrane by microbeta scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 685.78, ALogP 3.57, HBA 10, HBD 3, PSA 213.78, QED 0.07
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(CC5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: GBVXGNTZYNSJEA-ZCIWVVNKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.59, ALogP 3.03, HBA 10, HBD 4, PSA 140.57, QED 0.3
Compound (SMILES): CCC(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: HZJBXOIDQGHQCF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 466.93, ALogP 4.11, HBA 7, HBD 1, PSA 98.72, QED 0.42
Compound (SMILES): CN(C)C(=O)C(CCNCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: RSCLYSXBPPXRCJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 567.61, ALogP 5.95, HBA 4, HBD 1, PSA 38.82, QED 0.27
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)CC1
InChIKey: ZICKVWJPWJUWIN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 453.52, ALogP 2.42, HBA 8, HBD 2, PSA 113.4, QED 0.4
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: JMHMFMJZTZPCBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 438.45, ALogP 4.51, HBA 9, HBD 2, PSA 139.1, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1F
InChIKey: RENGKIUAKCVHSE-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 = 1114.1 nM (pChEMBL 5.949999809265137)
Descriptors: MW 334.33, ALogP 1.2, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(N)(=O)=O)ccc32)cc1
InChIKey: AVDWTEWVNFTBCP-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 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 346.36, ALogP 1.07, HBA 5, HBD 1, PSA 106.77, QED 0.83
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: ZDXCHNZCVKMKQZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 574.61, ALogP 4.94, HBA 9, HBD 2, PSA 110.51, QED 0.24
Compound (SMILES): Cc1oc2ccc(-c3cc(N)nc(N)c3)cc2c1C
InChIKey: PZRAWCBVDRNTDQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 253.3, ALogP 3.28, HBA 4, HBD 2, PSA 78.07, QED 0.7
Compound (SMILES): Cc1n[nH]cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
InChIKey: DBXRXXABELOQNQ-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 351.42, ALogP 2.19, HBA 8, HBD 3, PSA 124.47, QED 0.66
Compound (SMILES): N#CC(CCNCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: OVNWEDVAMBIZAQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 537.54, ALogP 5.36, HBA 5, HBD 2, PSA 62.53, QED 0.32
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ccc3ccccc3n2)cc1
InChIKey: PDXLOUMORQVBME-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 362.43, ALogP 2.81, HBA 4, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): COc1cccc2cnc(Nc3cnn(C)c3)nc12
InChIKey: NMCYTQGIPVWTRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 255.28, ALogP 2.12, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCc1ccco1
InChIKey: ZWDRSWWQYGLOOM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.38, ALogP 2.8, HBA 7, HBD 2, PSA 108.78, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)Oc1cccc(Cl)c1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: OPWOKOAKNHLWIH-UHFFFAOYSA-N
Target: Peroxisomal multifunctional enzyme type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51659
Assay: Inhibition of HSD17B4 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 84460 nM (pChEMBL 4.070000171661377)
Descriptors: MW 434.8, ALogP 4.98, HBA 3, HBD 2, PSA 71.19, QED 0.6
Compound (SMILES): CC(C)c1nnc(CCNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: VCSVWIWFUOSSGV-KJOWIKPPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HOS cells co-expressing Gqi-5 assessed as inhibition CCL5-stimulated Ca2+ mobilization by calcium mobilization assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1183.45
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4nc(C#N)cc4C(N)=N3)c2)cn1
InChIKey: ITBUOSMBIYYJMH-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 420.41, ALogP 1.58, HBA 9, HBD 2, PSA 144.1, QED 0.65
Compound (SMILES): Cn1cc(-c2cnc(N)n3nc(-c4ccccn4)nc23)ccc1=O
InChIKey: USUFLURSSLHPRT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H] DPCPX from human recombinant A2B adenosine receptor expressed in HEK293 cells incubated for 30 mins by radioligand binding competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.33, ALogP 1.13, HBA 8, HBD 1, PSA 103.99, QED 0.59
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccn[nH]2)[nH]c2ccccc12
InChIKey: AGNBVWJDYRFJDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.97, HBA 3, HBD 2, PSA 87.61, QED 0.43
Compound (SMILES): COc1ccccc1-c1cc(CCN(C)C)ccc1Cl
InChIKey: BBZITZYOZCKXED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-mediated cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 289.81, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@@H]3CCN(C)C3)c3ccccc3)s2)cc1OC
InChIKey: TVXXBTHJBOIRBM-HXVHZXKXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 700.64, ALogP 5.92, HBA 10, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1)c1ccc(-c2ccncc2)o1
InChIKey: VURLRACCOCGFDB-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 507.52, ALogP 5.33, HBA 6, HBD 1, PSA 74.5, QED 0.38
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H](C)CO)c2nc(N)ncc2c1
InChIKey: LICCUQPKNWSBNT-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in baculovirus expression system using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): N#Cc1cnc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)cc1OC1CCCC1
InChIKey: SWWHMPIRPAWCKH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.43, ALogP 4.4, HBA 6, HBD 1, PSA 108.21, QED 0.68
Compound (SMILES): Cc1cc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc2n1Cc1cccc(F)c1
InChIKey: KFKAORAIOHHVSN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of N-terminal His-tagged mouse sEH (2 to 554 residues) expressed in Escherichia coli Rosetta2 (DE3) assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 558.6, ALogP 6.16, HBA 4, HBD 1, PSA 68.17, QED 0.26
Compound (SMILES): CCc1cccc(N2CCN(CCCCNCCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIKey: YXHFQYAAKKMELH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 561.21, ALogP 5.86, HBA 4, HBD 1, PSA 38.82, QED 0.27
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: KJFXGMCOQYEOPF-GLCPWXLDSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -85 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 = 1234 nM (pChEMBL 5.909999847412109)
Descriptors: MW 3510.3
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccsc1
InChIKey: XACBDMWNRDDESN-UQCSYHANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 10.71 nM (pChEMBL 7.96999979019165)
Descriptors: MW 452.58, ALogP 2.82, HBA 6, HBD 3, PSA 82.03, QED 0.66
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)ccc3Cl)c3c(N)ncnc32)CC1
InChIKey: BEVLXXFNNRJOIL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 484, ALogP 3.24, HBA 8, HBD 1, PSA 102.4, QED 0.37
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2Cl)o1
InChIKey: SZIYJSDLQYLLSE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.79, ALogP 4.89, HBA 3, HBD 1, PSA 53.68, QED 0.74
Compound (SMILES): CC(=O)N1CCC(Cc2cccc3cnc(Nc4cnn(C)c4)nc23)CC1
InChIKey: JKWFMMCFOXZUIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.45, ALogP 2.91, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(OC(F)F)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: WAZXJCCRJQZNHV-RBUKOAKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated 10 mins in presence of NADPH by solid phase extraction mass spectrometry analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 510.82, ALogP 4.65, HBA 6, HBD 2, PSA 98.83, QED 0.57
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1cccc(OC2CC2)c1C#N
InChIKey: WURTURAULAGILZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 412.45, ALogP 2.86, HBA 7, HBD 2, PSA 122.61, QED 0.52
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIKey: CKEZGFZETZHCNE-NVNXTCNLSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) incubated for 180 min by Tr-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.86, ALogP 5.31, HBA 6, HBD 2, PSA 136.93, QED 0.56
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccnc(Cl)c4)s3)cccc2s1
InChIKey: SKAFXNGFXPGQIG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of NanoLuc-fused human DYRK1A expressed in HEK293 cells using Nano-Glo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.94, ALogP 4.71, HBA 5, HBD 2, PSA 85.08, QED 0.45
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: OAWZSUHVKPQVIU-IYBDJRMXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 726.68, ALogP 6.31, HBA 10, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCN=C=S)CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: WZISWEVVTOFFNK-GMKZXUHWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 485.73, ALogP 7.31, HBA 5, HBD 2, PSA 62.05, QED 0.21
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)OC)(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)O)cc2)c1=O
InChIKey: PGNRNVGHLCUHJM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 min followed by forskolin stimulation and further incubated for 30 mins in presence of NECA by alphascreen LANCE assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 615.71, ALogP 2.52, HBA 10, HBD 3, PSA 182.45, QED 0.17
Compound (SMILES): N#CCCN1CCC2CCN(c3ncnc4[nH]c5cc(Cl)ccc5c34)C2C1
InChIKey: ZVEQJKBTDGHKNH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.88, ALogP 3.58, HBA 5, HBD 1, PSA 71.84, QED 0.75
Compound (SMILES): CN1CCN(C(=O)N2CC=C(c3cc4c(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)nc(N)nc4[nH]3)CC2)CC1
InChIKey: MJKMVJSOHIGIKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibitory Activity Assay: The kinase activity was measured using QuickScout Screening Assist (trademark) MSA (commercially available kit manufactured by Carna Biosciences, Inc.) by mobility shift assay (MSA) method. The substrate of the kinase reaction was an FITC-labeled SRCtide peptide included in the kit. An assay buffer [20 mM HEPES, 0.01% Triton X-100 (trademark), 2 mM dithiothreitol, pH 7.51 was used and adjusted at 4 uM substrate, 20 mM MgCl2 and 120 um and 100 um ATP, which are ATP concentrations close to Km value of wild type and C481S mutant BTK respectively, to obtain a substrate mixture solution. The enzyme solution was also prepared by diluting the wild type or C481S mutant BTK to 0.28 nM using the assay buffer. The 10 mM solution of the test compound in DMSO was further diluted with DMSO to 10 levels of the concentration (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was subjected to a 25-fold dilution with the assay buffer to obtain the drug solutions (4% DMSO solutions). 5 uL of the drug solution or a control solution (4% DMSO-assay buffer), 5 uL of the substrate mixture solution, and 10 uL of the enzyme solution were mixed in the wells of a polypropylene 384-well plate and allowed to react at room temperature for 1 hour, and then quenched by adding 60 ??L of the termination buffer included in the kit. Subsequently, the quantities of the substrates (S) and the phosphorylated substrate (P) in the reaction solution were measured using LabChip EZ Reader II system (manufactured by Caliper Life Sciences) according to the protocol of the assay kit.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 648.74, ALogP 4.48, HBA 8, HBD 3, PSA 136.61, QED 0.26
Compound (SMILES): CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: VJNFVVHGNPZAFL-FTQJZPFOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 using 4-nitrophenylacetate as substrate
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.41, ALogP -2.99, HBA 8, HBD 6, PSA 188.28, QED 0.3
Compound (SMILES): CCN(CC)CCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: LDPIGJFRLSDJHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition on hERG expressed in HEK293 cells by Qpatch method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 388.47, ALogP 3.07, HBA 5, HBD 1, PSA 66.71, QED 0.41
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2cc(OC)cc(OC)c2)n1
InChIKey: RFXPYGZBAWEIIF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 346.39, ALogP 3.74, HBA 6, HBD 1, PSA 80.06, QED 0.76
Compound (SMILES): C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OCCO4)ccc2F)N=C1N
InChIKey: MBCUELYFGMRTJD-FGZHOGPDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SNKBE2 cells expressing wild type APP695 assessed as reduction in amyloid beta 42 secretion incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.52, ALogP 2.36, HBA 8, HBD 2, PSA 132.97, QED 0.65
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)C[C@@H]3O)cc2n1
InChIKey: GVPWMOGBKCLNKT-QZNHQXDQSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.57, ALogP 3.99, HBA 9, HBD 3, PSA 120.34, QED 0.38
Compound (SMILES): O[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: NKXUAADXAUNSRR-WBAXXEDZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-arginine-vasopressin from human V2 receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.91, ALogP 3.88, HBA 6, HBD 1, PSA 73.06, QED 0.71
Compound (SMILES): C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C1N
InChIKey: SDKGXKMCISEBDT-WOJBJXKFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SNKBE2 cells expressing wild type APP695 assessed as reduction in amyloid beta 42 secretion incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 454.47, ALogP 2.73, HBA 6, HBD 2, PSA 114.51, QED 0.72
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: QYGRXNUKLPGXGG-OLFRAZCBSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -85 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3540.28
Compound (SMILES): CC(C)c1nnc(CCNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: RJZAGAMHLSCKAW-FIHPGCAYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR expressed in CHO cells coexpressing Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization preincubated for 60 mins measured after 15 mins by calcium mobilization assay
Measurement: EC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1211.51
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: CGDIBDOYWCBZQY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using cyano(6-methoxynaphthalen-2-yl)methyl((3-phenyloxiran-2-yl)methyl)carbonate as a substrate assessed as reduction in 6-methoxynaphthaldehyde formation by fluorescence microplate reader assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 556.08, ALogP 6.31, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)N[C@H](C(N)=O)C(C)C)cc2s1
InChIKey: MDTKEYLCTKYBSK-MGAMHGSISA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 803.99, ALogP -0.89, HBA 12, HBD 11, PSA 326.7, QED 0.03
Compound (SMILES): COc1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)cc(OC)c1O
InChIKey: JRZNNUGTWNEAQO-GJZGRUSLSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate by TR-FRET artifact assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 1.65, HBA 5, HBD 2, PSA 88.1, QED 0.86
Compound (SMILES): Cc1nc(C)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1C
InChIKey: BIFJUYGHLCHESC-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 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 378.41, ALogP 0.84, HBA 7, HBD 2, PSA 141.34, QED 0.73
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PXJXLYRJAGOTQU-RMDSEJHCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)OCS[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(SCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: AHDOYBXQIUSLFF-OHZGCLDASA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 922.82, ALogP 4.9, HBA 24, HBD 2, PSA 281.36, QED 0.14
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccncc2)cc1C(F)(F)F
InChIKey: UJFBQMHGCCSHRP-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.4, ALogP 4.91, HBA 3, HBD 1, PSA 48.14, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cn(C)nc3C(F)(F)F)nc2n1C
InChIKey: OMCQJTRDERMTMZ-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2-pSer935 in LRRK2 G2019S mutant expressing human HEK293 cells and measured after 48 hrs by ICW assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 419.42, ALogP 2.91, HBA 9, HBD 2, PSA 113.61, QED 0.67
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccc(Cl)c6)CC5)cc4)CC3)c2c1
InChIKey: NANNJRIDPXNQMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 202.54 nM (pChEMBL 6.690000057220459)
Descriptors: MW 622.26, ALogP 7.71, HBA 5, HBD 1, PSA 66.37, QED 0.13
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ccc3cnccc3n2)cc1
InChIKey: KTHGPIVWJXBLBZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 363.42, ALogP 2.2, HBA 5, HBD 3, PSA 96.01, QED 0.44
Compound (SMILES): CN1CC2CN(c3cccc(C(O)C(=O)N4CC5=C(C4)CN(S(=O)(=O)c4ccc6c(c4)OCCO6)C5)c3)CC2(F)C1
InChIKey: RUQHLNDQYSTVKA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 584.67, ALogP 1.42, HBA 8, HBD 1, PSA 102.86, QED 0.53
Compound (SMILES): Fc1ccc(CNc2nc(N3CCN(C4CCCC4)CC3)c3ncn(CCCN4CCCC4)c3n2)cc1
InChIKey: SZTNHFBQLMOKHK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL075-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.67, ALogP 4.13, HBA 8, HBD 1, PSA 65.35, QED 0.47
Compound (SMILES): O=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: SMTOYENNQLJQPQ-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor assessed as inhibition constant
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 539.87, ALogP 5.3, HBA 5, HBD 2, PSA 93.09, QED 0.44
Compound (SMILES): Cn1nccc1-c1nc2c(-c3ccc(=O)n(C)c3)cnc(N)n2n1
InChIKey: QHXSKQBRFSNNMC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H] DPCPX from human recombinant A2B adenosine receptor expressed in HEK293 cells incubated for 30 mins by radioligand binding competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.33, ALogP 0.47, HBA 9, HBD 1, PSA 108.92, QED 0.57
Compound (SMILES): CCNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: MNZKMXOYJBDBSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-mediated cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 275.78, ALogP 4.13, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CCc1cc(N)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: CDXNONFWBMSEDD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 411.47, ALogP 3.67, HBA 8, HBD 2, PSA 117.76, QED 0.45
Compound (SMILES): CCC(=O)N(CC1(N2CC3CN(Cc4ccccc4)CC3C2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: ICOVWBMVDQFOOY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.61, ALogP 4.46, HBA 5, HBD 0, PSA 48.91, QED 0.54