lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIKey: SHXZSAGFWUZGSA-IBOCXZHFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation by dual luciferase reporter gene assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 628.77, ALogP 6.91, HBA 5, HBD 4, PSA 116.34, QED 0.06
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Nc5ccncn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: URBJOVPYKWGDEJ-LNAOLWRRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ mutant in human THP-1 dual cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 12520 nM (pChEMBL 4.900000095367432)
Descriptors: MW 618.39, ALogP -1, HBA 17, HBD 6, PSA 277.61, QED 0.19
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: YWVMUBXMAXBGMQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-HT reuptake by spectrophotometric analysis
Measurement: IC50 = 32.26 nM (pChEMBL 7.489999771118164)
Descriptors: MW 559.76, ALogP 6.28, HBA 5, HBD 1, PSA 66.37, QED 0.23
Compound (SMILES): Cn1cc(-c2cnc(N)n3nc(-c4nccs4)nc23)ccc1=O
InChIKey: QQYWBZGZWKOKDH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H] NECA from human recombinant A3 receptor expressed in HeLa cells incubated for 180 mins by radioligand binding competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.36, ALogP 1.2, HBA 9, HBD 1, PSA 103.99, QED 0.59
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: XDXZHIQVJAQRGY-DEOSSOPVSA-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 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 601.67, ALogP 1.95, HBA 10, HBD 3, PSA 168.14, QED 0.36
Compound (SMILES): N#Cc1cccc(C(=O)c2cnc(NCc3cccnc3)nc2)c1
InChIKey: PWNZBAASKKTHKD-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Human Vanin-1 Enzyme Assay 3: The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-terminally by the honey bee melittin signal peptide, a GSG linker sequence, a His6X tag and a FLAG tag. The secreted, soluble enzyme was purified from the conditioned medium from a CHO cell line stably expressing the resulting protein. Enzyme purification was performed through sequential Ni NTA and size-exclusion chromatography steps.On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 100-fold the final in-assay concentration. Concentration series were prepared by serially diluting in DMSO in a two-fold series for a total of 11 data points. Intermediate compound plates containing compound in 10% DMSO were then created by diluting the compounds 10-fold in assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.5 mM cysteamine. To begin the assay 3 μL were transferred from the intermediate compound plate to the assay plate.A working solution of human vanin-1 was prepared by diluting the enzyme stock to 2.5 nM in assay buffer. Next, 24 μL of the vanin-1 working solution were transferred to the assay plate. The enzyme reaction was then initiated by the addition of 3 μL of 100 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in 5 uM acetic acid. The final concentrations in the assay were 2 nM human vanin-1 and 10 uM substrate. The final concentration of DMSO was 1%. The assay plates were incubated at room temperature for 15 minutes and before they were read on a Tecan Safire using a 405 nm excitation wavelength and a 505 nm emission wavelength for detection.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 315.34, ALogP 2.59, HBA 6, HBD 1, PSA 91.56, QED 0.73
Compound (SMILES): CCN(CC)Cc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: QQZUXIPREWBYRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1BR (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.83, ALogP 4.86, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(C)(Nc1ncc(C(=O)N2CC3(CCOCC3)C2)cn1)c1cnccn1
InChIKey: ZAZCXKUHBDUQPR-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of N-terminal FLAG/His6-tagged human biotinidase expressed in COS cells using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.44, ALogP 1.87, HBA 7, HBD 1, PSA 93.13, QED 0.88
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nccc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DMYVADPKXVMAAT-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Displacement of tracer K5 from NLuc fused MARK4 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.44, ALogP 2.55, HBA 8, HBD 3, PSA 127.82, QED 0.51
Compound (SMILES): Cc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIKey: OMRCZUXUJTVDIM-ROUUACIJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.56, ALogP 3.58, HBA 8, HBD 1, PSA 119.67, QED 0.62
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(CCCC(F)F)C3)cc2oc1=O
InChIKey: KUHCABBCAHJPQR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculosomes by fluorescent homogenous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.45, ALogP 4.55, HBA 4, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): Cn1cc(Nc2ncc3cccc(OC4CCNCC4)c3n2)cn1
InChIKey: YSFKXOKSGISVTI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 (888 to 1178 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 30 mins in presence of ATP by FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 324.39, ALogP 2.24, HBA 7, HBD 2, PSA 76.89, QED 0.77
Compound (SMILES): O=C(NCCCCN1CC[C@]2(c3cccc(O)c3)CCC[C@H]1[C@H]2O)c1cc2ccccc2[nH]1
InChIKey: VOALUBYHXLQXRI-WEWMWRJBSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 447.58, ALogP 3.94, HBA 4, HBD 4, PSA 88.59, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCNCC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: ZWZBXYCUIUOCOO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 581.72, ALogP 2.86, HBA 9, HBD 3, PSA 136.63, QED 0.37
Compound (SMILES): COc1ccc2[nH]cc(CCN(Cc3ccc(C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: BOSHROJUQKKPJB-WUXMJOGZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 515.57, ALogP 4.29, HBA 6, HBD 4, PSA 124.12, QED 0.14
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)cn3)cc(OC(C)C)c2)n1)OCC
InChIKey: OYUDYQMFVRHPIY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 572.56, ALogP 4.57, HBA 11, HBD 1, PSA 147, QED 0.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCNC/C=C/C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FYCJWOKHMZXDCO-STOPEUEJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as recruitment of beta-arrestin2 to receptor by BRET-based beta-arrestin2 assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1490.78
Compound (SMILES): Nc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccccc1C2
InChIKey: QYDDQJVHZBTEMT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.53, ALogP 4.55, HBA 5, HBD 1, PSA 64.27, QED 0.48
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)ccc3OC)c3c(N)ncnc32)CC1
InChIKey: DDTIUWSUHLYLSE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.59, ALogP 2.59, HBA 9, HBD 1, PSA 111.63, QED 0.35
Compound (SMILES): O=C(CCCCCCCNc1nn2c(=O)c3cc(F)ccc3nc2c2ccccc12)NO
InChIKey: JHZIKTKGIMISPY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 437.48, ALogP 3.79, HBA 7, HBD 3, PSA 108.62, QED 0.12
Compound (SMILES): O=C(O)c1cnc(SCC2CCCCC2)[nH]c1=O
InChIKey: KKSDEBYDIOKQCL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed in Escherichia coli using H3K9(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 268.34, ALogP 2.14, HBA 4, HBD 2, PSA 83.05, QED 0.65
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCC1CCCCC1
InChIKey: LCSMODPSWXEJLH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells assessed as reduction in pSER520 autophosphorylation incubated for 5 hrs by western blot analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 59.64 nM (pChEMBL 7.21999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at P2X2 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): 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 K103N mutant using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated 10 mins in presence of NADPH by solid phase extraction mass spectrometry analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.83, ALogP 3.92, HBA 6, HBD 2, PSA 113.39, QED 0.66
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 E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of human cathepsin E assessed as inhibition constant using ACC-GKPILFFRILK-(DNP)-(dR)-NH2 as substrate by spectrophotometric analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 632.71, ALogP 2.23, HBA 7, HBD 6, PSA 197.15, QED 0.12
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(/C=C/C(=O)NO)cc5)cc34)C21
InChIKey: OYPZLONUGJGMDS-IZZDOVSWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full-length recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus infected Sf9 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 = 89 nM (pChEMBL 7.050000190734863)
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 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence plate reader analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (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: Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 350.43, ALogP 2.49, HBA 8, HBD 2, PSA 100.72, QED 0.75
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: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cells in presence of U50488 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells assessed as reduction in pSER520 autophosphorylation incubated for 5 hrs by western blot analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 7.63 nM (pChEMBL 8.119999885559082)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (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): C=CC(=O)N1CC[C@H](Oc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
InChIKey: HIMUHMBGRATXMK-LBPRGKRZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition Assay: The inhibitory properties of compounds relative to BTK is determined using a black 384-well-plate format in a buffer which contains 50 mM Hepes, 10 mM NaCl, 10 mM MgCl2, 0.2 mM EDTA, 0.01% Brij35®, 1 mM DTT, and 0.1 mg/mL BSA at pH 7.3. The test compound is prepared in DMSO using 2-fold serial dilutions for 11 data points, which are added to the buffer so that each dilution contains 3% DMSO. To initiate the assay, 5 μL of 3 μM 5FAM-EEPLYWSFPAKKK-NH2 (in buffer), 5 μL of diluted test compound (3% DMSO in buffer), and 5 μL of 9 nM BTK and 150 μM ATP in buffer are combined in each well. The reaction mixtures are incubated at room temperature for 60 minutes and then quenched by adding 25 μL of 50 mM EDTA. To quantify the fluorescent-labeled substrate and product following reaction, the test plate is loaded on a Caliper LC-3000, which measures percent of conversion by microfluidic-based separation. Corresponding IC50 values are calculated by non-linear curve fitting of the compound concentrations and percent of inhibition to the standard IC50 equation and reported as pIC50, i.e., −log(IC50), where IC50 is molar concentration at 50% inhibition.
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
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: Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-CHO cell membrane incubated for 3 hrs followed by compound washout and further incubated for 4 hrs with radioligand by microbeta scintillation counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 685.78, ALogP 3.57, HBA 10, HBD 3, PSA 213.78, QED 0.07
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 in presence of 2% HSA by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
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 K103N mutant using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red based stopped flow CO2 hydration assay
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red based stopped flow CO2 hydration assay
Measurement: Ki = 108.2 nM (pChEMBL 6.96999979019165)
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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells assessed as reduction in pSER520 autophosphorylation incubated for 5 hrs by western blot analysis
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
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: Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 1 nM (pChEMBL 9)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 57.31 nM (pChEMBL 7.239999771118164)
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: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 (888 to 1178 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 30 mins in presence of ATP by FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells assessed as reduction in pSER520 autophosphorylation incubated for 5 hrs by western blot analysis
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of HSD17B10 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.8, ALogP 4.98, HBA 3, HBD 2, PSA 71.19, QED 0.6
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4nc(C#N)cc4C(N)=N3)c2)cn1
InChIKey: ITBUOSMBIYYJMH-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by automated patch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H] NECA from human recombinant A3 receptor expressed in HeLa cells incubated for 180 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): 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 = 84 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 = 1.585 nM (pChEMBL 8.800000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of C-terminal nLuc-fused SRPK1 (unknown origin) transfected in intact HEK293T cells by NanoBRET assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
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 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 = 3.162 nM (pChEMBL 8.5)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant His-tagged human FGFR4 expressed in baculovirus expression system using Tyr04 peptide as substrate preincubated in assay buffer for 15 mins followed by ATP addition measured after 90 mins by FRET based Z'-LYTE assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
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: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at sGSF-PPARgamma (unknown origin) assessed as CBP-1 recruitment by HT-FRET assay
Measurement: EC50 = 180 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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 561.21, ALogP 5.86, HBA 4, HBD 1, PSA 38.82, QED 0.27
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: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 1.07 nM (pChEMBL 8.970000267028809)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 2723 nM (pChEMBL 5.570000171661377)
Descriptors: MW 484, ALogP 3.24, HBA 8, HBD 1, PSA 102.4, QED 0.37
Compound (SMILES): CC(=O)N1CCC(Cc2cccc3cnc(Nc4cnn(C)c4)nc23)CC1
InChIKey: JKWFMMCFOXZUIX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 (888 to 1178 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 30 mins in presence of ATP by FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated 10 mins in presence of NADPH by solid phase extraction mass spectrometry analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 510.82, ALogP 4.65, HBA 6, HBD 2, PSA 98.83, QED 0.57
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 BD2 (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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of NanoLuc-fused human DYRK1B expressed in HEK293T cells using Nano-Glo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 427.94, ALogP 4.71, HBA 5, HBD 2, PSA 85.08, QED 0.45
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at 3xHA tagged human CB1 receptor expressed in CHO-K1 cells assessed as reduction in forskolin-stimulated cAMP accumulation incubated for 30 mins by cAMP assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 485.73, ALogP 7.31, HBA 5, HBD 2, PSA 62.05, QED 0.21
Compound (SMILES): O[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: NKXUAADXAUNSRR-WBAXXEDZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential incubated for 7 to 10 mins by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.91, ALogP 3.88, HBA 6, HBD 1, PSA 73.06, QED 0.71
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: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca mulatta
UniProt: P61813
Assay: Displacement of [125I]1-alpha from recombinant rhesus macaque CCR5 expressed in Chem-1 cells incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1211.51
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: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (unknown origin) incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
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: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 8.62 nM (pChEMBL 8.0600004196167)
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 human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
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: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 expressed in human HEK293K cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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 WT expressing human HEK293 cells and measured after 48 hrs by ICW assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 419.42, ALogP 2.91, HBA 9, HBD 2, PSA 113.61, QED 0.67
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ccc3cnccc3n2)cc1
InChIKey: KTHGPIVWJXBLBZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 41.42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 363.42, ALogP 2.2, HBA 5, HBD 3, PSA 96.01, QED 0.44
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H] NECA from human recombinant A3 receptor expressed in HeLa cells incubated for 180 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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 275.78, ALogP 4.13, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CCC(=O)N(CC1(N2CC3CN(Cc4ccccc4)CC3C2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: ICOVWBMVDQFOOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 516.61, ALogP 4.46, HBA 5, HBD 0, PSA 48.91, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: RGLZPTRZNQQHLC-CUVWMZJTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as recruitment of beta-arrestin2 to receptor by BRET-based beta-arrestin2 assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1076.27
Compound (SMILES): CC(C)N(C(=O)Nc1cccc(S(N)(=O)=O)c1)C(C)C
InChIKey: YWTOIRAEXSZORZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 299.4, ALogP 1.98, HBA 3, HBD 2, PSA 92.5, QED 0.89
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccccc2C(=O)O)nc1C
InChIKey: JNJFEBZETQVXDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 17232.1 nM (pChEMBL 4.760000228881836)
Descriptors: MW 285.3, ALogP 2.35, HBA 4, HBD 2, PSA 92.18, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(C)c(C)nc2C)cc1S(N)(=O)=O
InChIKey: WVEJKPQHGHPRNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 745.3 nM (pChEMBL 6.130000114440918)
Descriptors: MW 349.42, ALogP 2, HBA 5, HBD 3, PSA 127.07, QED 0.78
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(C)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: SRWPJHWJHYRESN-RMGIMPTCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR receptor expressed in HTLA cells co-expressing TEV-fused-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment by Tango assay
Measurement: EC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 398.5, ALogP 3.09, HBA 6, HBD 1, PSA 71.36, QED 0.48
Compound (SMILES): C[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccccc3c12
InChIKey: UNXBRGAPGZZQQQ-JMGHSTIFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (unknown origin) incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 426.48, ALogP 2.65, HBA 4, HBD 2, PSA 87.2, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: DHTFKWGWZOSSLT-CLJLJLNGSA-N
Target: Prolactin-releasing peptide (SINGLE PROTEIN), Homo sapiens
UniProt: P81277
Assay: Displacement of [3H]-PrRP-20 from human PrRP receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.64, ALogP 2.08, HBA 4, HBD 6, PSA 163.19, QED 0.09
Compound (SMILES): O=C(NCCCCN1CC[C@]2(c3cccc(O)c3)CCC[C@H]1[C@@H]2O)c1cc2ccccc2[nH]1
InChIKey: VOALUBYHXLQXRI-KLJDGLGGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 5630 nM (pChEMBL 5.25)
Descriptors: MW 447.58, ALogP 3.94, HBA 4, HBD 4, PSA 88.59, QED 0.41
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc[nH]n1
InChIKey: HXUXWMTVOADUHS-WNKABWIMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cells in presence of U50488 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CC2(CC(F)C2)C1
InChIKey: GJXGHHNPNGRGBH-LLVKDONJSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (679 to 1087 residues) (unknown origin) using [3H]-cAMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 2, HBA 6, HBD 2, PSA 95.91, QED 0.84
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MFQFZLWCFZZHAI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human MV4-11 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.29, QED 0.43