lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(c(CO)c1OC)C[C@H]1c3c(cc4c(c3OC)OCO4)CC[N+]1=C2.O=C([O-])C(F)(F)F
InChIKey: LAUUZZSJCGXKPG-NTISSMGPSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 398.44, ALogP 2.22, HBA 6, HBD 1, PSA 69.39, QED 0.8
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OPGRGKVSHSPEOI-NCFDXLCNSA-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 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 464.56, ALogP 2.67, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(N)nc2n1C
InChIKey: GLVXJOLSLINARG-SSDOTTSWSA-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 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 271.33, ALogP 0.99, HBA 7, HBD 2, PSA 109.78, QED 0.8
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: LONVYJSHGSZBQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 methyltransferase activity in human PA-1 cells assessed as reduction in H3K27me3 level measured after 4 days by Western blot analysis
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 942.17, ALogP 6.45, HBA 11, HBD 3, PSA 173.69, QED 0.07
Compound (SMILES): CNc1ccc2cc(CCc3cccc(-n4cc(Cl)c5c(N)ncnc54)c3)ccc2n1
InChIKey: HFKHDHVAIOAIEN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 428.93, ALogP 5.03, HBA 6, HBD 2, PSA 81.65, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: RNUYZOBYELEVSC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate incubated for 1 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.62, ALogP 5.12, HBA 9, HBD 2, PSA 120.26, QED 0.21
Compound (SMILES): CCC(CC)C(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: BLLAWDSKFGJSCP-SSLMSAPQSA-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 790.57, ALogP 2.28, HBA 21, HBD 3, PSA 284.52, QED 0.13
Compound (SMILES): O=C(CCCSC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: KLPIKEBAJICFPE-KRWDZBQOSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as fluorogenic substrate measured after 1 hr by flourescence plate reader method
Measurement: IC50 = 125.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.49, ALogP 2.44, HBA 5, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: OEIXJPAIZADICN-JHOUSYSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human LCC6MDR cells assessed as reversal fold by measuring reduction in paclitaxel by measuring paclitaxel IC50 at 1 uM after 5 days by Cell Titer-Glo luminescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: POZUAKLFMZMOCV-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 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 383.56, ALogP 4.33, HBA 3, HBD 2, PSA 92.5, QED 0.53
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: SPFJOLAKDCTAGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR
Measurement: IC50 = 2408 nM (pChEMBL 5.619999885559082)
Descriptors: MW 422.96, ALogP 4.01, HBA 4, HBD 3, PSA 69.81, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: IQEIAIXWJHRRRI-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 558.62, ALogP 5.9, HBA 8, HBD 4, PSA 135.09, QED 0.24
Compound (SMILES): CCc1c(-c2cc(OC)c3nc(N)ncc3c2)ccc(O)c1F
InChIKey: JMEBPFHEUOFDJD-UHFFFAOYSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.33, ALogP 3.29, HBA 5, HBD 2, PSA 81.26, QED 0.78
Compound (SMILES): O=C(O)c1cnc(SCCCCc2ccccc2)[nH]c1=O
InChIKey: MPSRPXNJOFBAEI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of human N-terminal His6-tagged KDM3B (L882 to S1761 residues) expressed in insect cells using H3K9(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by Alphascreen assay
Measurement: IC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 304.37, ALogP 2.58, HBA 4, HBD 2, PSA 83.05, QED 0.47
Compound (SMILES): CN(C(=O)Cn1ccnc1)C(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ABNHYFNEPLHVLN-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.83, ALogP 3.78, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): COc1ccc(OC)c(-c2nc(SCC(=O)c3ccc(Br)cc3)nc(Nc3cccc(S(N)(=O)=O)c3)c2C#N)c1
InChIKey: RTLLLWPCLIMSIH-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 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 640.54, ALogP 5.16, HBA 10, HBD 2, PSA 157.29, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccn(C)n3)n2)c(OC)cc1N(C)CCN(C)CC(=O)OC
InChIKey: KDUXVEZAWDQWNK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 952.4 nM (pChEMBL 6.019999980926514)
Descriptors: MW 523.6, ALogP 2.37, HBA 12, HBD 3, PSA 138.77, QED 0.22
Compound (SMILES): CCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JRNQRHXJBOOOOV-ZHZXCYKASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 390.41, ALogP -2.09, HBA 8, HBD 5, PSA 168.41, QED 0.37
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCC4CCNCC4)n3)cn2)CC1
InChIKey: GHGBMMYCFPSSHA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 478.52, ALogP 2.43, HBA 8, HBD 3, PSA 98.31, QED 0.58
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCCCNCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)c1O
InChIKey: ASFIQZWALJTDCY-PMERELPUSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 649.28, ALogP 5.65, HBA 6, HBD 3, PSA 94.14, QED 0.17
Compound (SMILES): CC(=O)NC1CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
InChIKey: AYRVYPOFYQSRNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Displacement of K5 tracer from full length C-terminal NanoLuc fused human STK3 expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 369.86, ALogP 3.38, HBA 4, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)c3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)cc1
InChIKey: AELXTZHCYXOOKT-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 515.62, ALogP 4.69, HBA 8, HBD 2, PSA 138.83, QED 0.2
Compound (SMILES): COC(=O)c1ccc(CCNC(=N)N/N=C/c2c[nH]c3c(C)cc(C#N)cc23)cc1
InChIKey: XIVYUSRYHWXGLX-UVHMKAGCSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of [125I]R3/I5 from human RXFP3 expressed in human CHO-K1 cells incubated for 1 hr by microplate scintillation counting analysis
Measurement: Ki = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.46, ALogP 2.83, HBA 5, HBD 4, PSA 126.15, QED 0.22
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: CSANZLJSAQBTMB-LNNXQNCSSA-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 424.44, ALogP 2.28, HBA 9, HBD 3, PSA 120.34, QED 0.45
Compound (SMILES): CCNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Cl)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: KHBGXDWIVZWUNL-TWSMVNEUSA-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 472.91, ALogP 3.32, HBA 9, HBD 3, PSA 120.34, QED 0.39
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-c4cn(C5CCCC5)c5c(N)ncnc45)c3)cc2n1
InChIKey: BMKWVYZQBRIKDX-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 465.56, ALogP 5.36, HBA 8, HBD 2, PSA 103.77, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1
InChIKey: MLOKHGQUCOEVIY-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 2.31, HBA 8, HBD 3, PSA 122.47, QED 0.47
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(C4=CC5CC(CC6CCN(Cc7ccccc7)CC6)C(=O)C5C=C4)CC3)c2c1
InChIKey: VVTIKMWHTDZQOG-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 = 316 nM (pChEMBL 6.5)
Descriptors: MW 587.81, ALogP 6.17, HBA 5, HBD 1, PSA 66.37, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(S)O[C@H]2[C@H]1F
InChIKey: IAOSONHXVQMOMS-KLDWUSTBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING QA mutant expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 694.54, ALogP 2.19, HBA 18, HBD 4, PSA 228.76, QED 0.17
Compound (SMILES): [2H]C([2H])([2H])n1cc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cn1
InChIKey: DPSAEIZXTBZMML-BMSJAHLVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 341.42, ALogP 1.37, HBA 7, HBD 2, PSA 87.97, QED 0.88
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)[C@@H](C)C2)c(F)c1
InChIKey: QLDKSNSJQOSBLD-HNNXBMFYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in NECA-induced cAMP production incubated for 20 mins in presence of 40 nM NECA by ultra LANCE cAMP detection assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 493.54, ALogP 2.7, HBA 10, HBD 1, PSA 115.54, QED 0.43
Compound (SMILES): CC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: HRKCERYJQXATNH-XMMPIXPASA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.54, ALogP 4.58, HBA 6, HBD 2, PSA 74.17, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)/N=C(/N=C(/C)N)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LGOBCRUUMMNHGQ-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 475.02, ALogP 3.46, HBA 3, HBD 1, PSA 103.72, QED 0.51
Compound (SMILES): CN(C)c1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12
InChIKey: JMLJEYLWRAPHBL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Malachite Green Assay: Materials:Enzyme: MAT2AhMAT2A: 50 nM, Cepter, 10 mg/mL (234 μM), amino acids 1-395Substrates: 500 uM eachReaction time: 1 hourL-methionine Substrate: Alfa Aesar catalog #J61904ATP Substrate: Alfa Aesar cat #J60336Malachite Green Detection Reagent: Millipore Sigma catalog #MAK307-1KTAssay buffer: 50 mM Tris, pH 7.5/50 mM KCl/10 mM MgCl2/0.01% Brij-35/1 mM DTT/0.1% BGGTemperature: 23° C.Total volume: 20 μLControls:0% inhibition control: DMSO100% inhibition control: No enzymeProcedure:5 μL of 3× final concentration test compounds in DMSO or DMSO were transferred to the appropriate wells of a microtiter plate and the plate was centrifuged at 1000 rpm for 1 minute. 5 μL of 3× final concentration MAT2A enzyme in assay buffer or assay buffer alone was transferred to the appropriate wells and the plate was centrifuged at 1000 rpm for 1 minute. The plate was incubated at room temperature for 15 minutes and then 5 μL of 3× the L-methionine and ATP substrate mixture in assay buffer was transferred to all the test wells. The plate was centrifuged at 1000 rpm for 1 minute and then incubated at room temperature for 1 hour. 5 μL of malachite green detection reagent was added to all the test wells and the plate was centrifuged at 1000 rpm for 1 minute and then incubated at room temperature for 30 minutes. The plate was read for absorbance at 620 nm on a plate reader (e.g., Infinite M1000). The high control (DMSO) with high absorbance represents no inhibition of enzymatic reaction while the low control (no enzyme) with low absorbance represents full inhibition of enzymatic reaction.
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 299.76, ALogP 3.11, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: YQKQQLKFPBCSDP-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 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 477.61, ALogP 4.44, HBA 6, HBD 4, PSA 111.28, QED 0.38
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(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)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: ZYFULWTVQGUSJZ-KDLBMBSWSA-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 3436.05
Compound (SMILES): Cc1nccc(-c2cc3[nH]nc(NC4CCN(C)CC4)c3cc2C2CC2)c1F
InChIKey: MKOKJJLUNMJTBK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.48, ALogP 4.46, HBA 4, HBD 2, PSA 56.84, QED 0.7
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: ISYOOTUPLKWBDU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CS(=O)(=O)C1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: SDBDMKBHEWQXLQ-OKKLLPQHSA-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 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 564.62, ALogP 7.82, HBA 3, HBD 1, PSA 71.44, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LQZMWQUPQOTURD-IIGMLCGFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 assessed as inhibition constant by DELFIA displacement assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1817.04
Compound (SMILES): CC(C)c1cccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)n1
InChIKey: GAKHHJLNAGMVSD-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.51, ALogP 4.44, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): C=CCCN(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3ccn(C)n3)n2)cc1NC(=O)C=C
InChIKey: RKWUBSRHDSQYQT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 7513 nM (pChEMBL 5.119999885559082)
Descriptors: MW 505.63, ALogP 3.77, HBA 10, HBD 3, PSA 112.47, QED 0.22
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)ccc1OC(C)(C)C(=O)O
InChIKey: QZDWOKPYEUFHIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 1795.5 nM (pChEMBL 5.75)
Descriptors: MW 435.4, ALogP 3.65, HBA 6, HBD 1, PSA 86.35, QED 0.64
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cccc(F)c1
InChIKey: QLJQCJJMXAPXRX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's spectrophotometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.48, ALogP 4.64, HBA 5, HBD 1, PSA 62.91, QED 0.41
Compound (SMILES): Cc1nc(OCc2cc(C)on2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: CIJWGWNHXQYIJC-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.36, ALogP 2.79, HBA 7, HBD 2, PSA 115.74, QED 0.59
Compound (SMILES): Cn1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COc4ccc5ccc(N6CCC6)nc5c4)O3)c3ncnc(N)c23)n1
InChIKey: FOYMDIJTQZREAD-WMTXJRDZSA-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 512.57, ALogP 2.9, HBA 11, HBD 2, PSA 129.37, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)cc1
InChIKey: PHIAVKVHNMVRCY-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 = 259.5 nM (pChEMBL 6.590000152587891)
Descriptors: MW 350.78, ALogP 1.72, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): CN(C)c1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: XKURGPLKALAOMX-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 2.98, HBA 10, HBD 3, PSA 131.78, QED 0.36
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccccc3)n2)c1
InChIKey: JMLAOTXFABEKLN-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 520.64, ALogP 4.31, HBA 9, HBD 2, PSA 110.51, QED 0.26
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2ccccn2)C1=O)Nc1nc2ccccc2s1
InChIKey: UZIRFWMKGFFXMC-NTEUORMPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 396.45, ALogP 3.37, HBA 7, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): CN(C)C(=O)C(CCNCCCCN1CCc2ccc(C#N)cc2C1)(c1ccccc1)c1ccccc1
InChIKey: TYNGMNWXSRTYJA-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 494.68, ALogP 4.75, HBA 4, HBD 1, PSA 59.37, QED 0.39
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O
InChIKey: YXSUJYIAFJZLAJ-KDYSTLNUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 522.53, ALogP 2.9, HBA 6, HBD 2, PSA 117.28, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DPPBMHXXQRAKPB-RVMKJBODSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using low doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1863.22
Compound (SMILES): CC(C)OC1CN(C(=O)N[C@@H]2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1
InChIKey: HYNHKNQQFCVJGQ-XMMPIXPASA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of CD69 in human whole blood preincubated for 30 mins followed by anti-human IgD stimulation and measured after 18 to 22 hrs by flow cytometry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.6, ALogP 4.21, HBA 7, HBD 2, PSA 97.2, QED 0.52
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GYZYRFUWOYTGJA-IXKZDAGASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1152.32
Compound (SMILES): Cc1ccc(/N=N\c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)c(Cl)c2)cc1
InChIKey: OAJFKSYANAAIQN-DQSJHHFOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 452.94, ALogP 6.93, HBA 5, HBD 1, PSA 80.48, QED 0.36
Compound (SMILES): N#CC(CCNCCc1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: FWUYSYBMZPOIDO-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 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.47, ALogP 4.72, HBA 2, HBD 1, PSA 35.82, QED 0.6
Compound (SMILES): Nc1nc(NCCCCCCC(=O)NO)nc2nc(-c3ccco3)nn12
InChIKey: IBKFDNLDJJYCFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 360.38, ALogP 1.23, HBA 10, HBD 4, PSA 156.49, QED 0.25
Compound (SMILES): Cc1ccc(/N=N\c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)c(C(F)(F)F)c2)cc1
InChIKey: PFZPYODVSDTRAU-KTMFPKCZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 486.49, ALogP 7.29, HBA 5, HBD 1, PSA 80.48, QED 0.32
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIKey: RDTXSYQRBOBLFV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using H2A and 3H-SAM as substrates preincubated for 20 mins followed by substrate addition incubated for 60 mins in presence of MTA by radiometric HotSpot assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 412.48, ALogP 3.54, HBA 7, HBD 2, PSA 113.38, QED 0.47
Compound (SMILES): C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: RZMDAEJUPWNGRM-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 516.47, ALogP 2.91, HBA 8, HBD 2, PSA 132.97, QED 0.58
Compound (SMILES): Cc1nnc2c(NC3CCN(CC(C)(F)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIKey: OAFNXIAXHDYYCH-ISJGIBHGSA-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 566.66, ALogP 3.23, HBA 8, HBD 2, PSA 107.76, QED 0.47
Compound (SMILES): Cc1ccc(/N=N\c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)c(C)c2)cc1
InChIKey: ZYPQJZCZDBGRGN-DQSJHHFOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 432.52, ALogP 6.58, HBA 5, HBD 1, PSA 80.48, QED 0.39
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: ZNBRYEVLXCVDPZ-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 392.42, ALogP 5.15, HBA 6, HBD 1, PSA 80.06, QED 0.52
Compound (SMILES): Nc1nc2c(cnn2CCCCC(=O)NO)c2nc(-c3ccco3)nn12
InChIKey: FAZBEZDKEBAKNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 356.35, ALogP 0.99, HBA 10, HBD 3, PSA 149.39, QED 0.26
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 by radiometric PanQinase activity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCOCC2)cc1
InChIKey: ZPMULUKHFNMJPF-FQEVSTJZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity BRD2 BD1 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 512.55, ALogP 3.83, HBA 5, HBD 2, PSA 90.98, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(C(F)(F)F)ccc1F
InChIKey: KPUUKSCVVKNKJR-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 = 210.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.33, ALogP 2.22, HBA 4, HBD 1, PSA 97.54, QED 0.63
Compound (SMILES): COc1cc(C(=O)N2C3Cc4ccccc4C2CNC3=O)cc(OC)c1O
InChIKey: JRZNNUGTWNEAQO-UHFFFAOYSA-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): COc1ccc(Cl)cc1NC(=O)Cc1nn(CC(=O)O)c(=O)c2ccccc12
InChIKey: RJOJJCHPRCZHCK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.81, ALogP 2.32, HBA 6, HBD 2, PSA 110.52, QED 0.66
Compound (SMILES): CN(C)C1CN(c2nc(N3CC4CCC(C3)N4)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIKey: BCYBVVNGDKJJAX-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.59, ALogP 3.38, HBA 8, HBD 2, PSA 80.65, QED 0.44
Compound (SMILES): O=C(NCc1cc2cc(Cl)cc(C(=O)O)c2o1)c1cncc2cccnc12
InChIKey: ULIMXARMEIZWAX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 381.77, ALogP 3.66, HBA 5, HBD 2, PSA 105.32, QED 0.56
Compound (SMILES): O=C(CCCCCCNc1nn2c(=O)c3cc(Br)ccc3nc2c2ccccc12)NO
InChIKey: ACHSACBEQNAECY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 484.35, ALogP 4.03, HBA 7, HBD 3, PSA 108.62, QED 0.11
Compound (SMILES): COc1ncc(-c2cn([C@H]3COC[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](n5cc(-c6cc(F)c(F)c(F)c6)nn5)[C@H]4OC)[C@@H]3O)nn2)cn1
InChIKey: GANWIUFHBXBTSI-COQUQQDQSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Inhibition in human Gal-1
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 666.64, ALogP 0.79, HBA 16, HBD 3, PSA 184.81, QED 0.21
Compound (SMILES): Nc1ncnc2c1c(Cl)cn2-c1cncc(COc2ccc3ccc(N4CCC4)nc3c2)c1
InChIKey: KEFLGTLPLYHWIS-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 457.93, ALogP 4.39, HBA 8, HBD 1, PSA 94.98, QED 0.42
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(F)c4)CC3)cc2oc1=O
InChIKey: RYVDJROSDCHIPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's spectrophotometric assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 395.47, ALogP 4.84, HBA 4, HBD 0, PSA 42.68, QED 0.58
Compound (SMILES): C[C@@H](Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1cnccn1
InChIKey: RZEQDKIIEMKNMN-CQSZACIVSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.44, ALogP 2.08, HBA 7, HBD 1, PSA 93.13, QED 0.88
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-AWLXNZOLSA-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 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QKOHKSNGYJMRHS-ACCJOOSOSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at Km value and AcCoA by Morrison's quadratic equation analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1124.91
Compound (SMILES): CCCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: YOJAMANFZBEUHY-USRAEIGSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.44, ALogP -1.7, HBA 8, HBD 5, PSA 168.41, QED 0.36
Compound (SMILES): CN1C[C@H]2c3ccccc3C[C@@H](C1=O)N2C(=O)c1cn(C)c(=O)c2[nH]ccc12
InChIKey: MBYZHHIVMFYGJA-IRXDYDNUSA-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 376.42, ALogP 1.45, HBA 4, HBD 1, PSA 78.41, QED 0.7
Compound (SMILES): CC(Sc1nncn1C)c1cccc(N2Cc3ccc(Cl)cc3C2=O)c1
InChIKey: KACBQCHNWYCABK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.89, ALogP 4.48, HBA 5, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: PJZCZRFHBQFJGK-KQPPXVQYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 15530 nM (pChEMBL 4.809999942779541)
Descriptors: MW 377.36, ALogP 3.62, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2cc3ccccc3s2)CN1CCCc1noc2cc(F)ccc12
InChIKey: PQPMBLYTIZGFII-YJBOKZPZSA-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 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 473.6, ALogP 4.56, HBA 6, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: XGBNYYCTJVZIKG-RBUKOAKNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using Mca-GKPILFFRLK(DNP)D-R-NH2 as a substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 450.4, ALogP 2.85, HBA 7, HBD 3, PSA 139.41, QED 0.61
Compound (SMILES): C[C@]1(CO)NC[C@@H](O)[C@@H]1O
InChIKey: LDCCTFVPMAHPSF-NGJCXOISSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha glucosidase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIKey: IKPUZLXOHJPCQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): Nc1nc2c(cnn2CCN2CCc3ccc(C(=O)NO)cc3C2)c2nc(-c3ccco3)nn12
InChIKey: ZUIXKIVDGVFYKM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 459.47, ALogP 1.49, HBA 11, HBD 3, PSA 152.63, QED 0.26
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCOC(C)(C)C1)c1cccc(C(F)(F)F)n1
InChIKey: DSGWSBURJGGYAE-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 518.62, ALogP 4.99, HBA 5, HBD 0, PSA 48.91, QED 0.52
Compound (SMILES): Cl.O=C(CCc1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KUOBSOJCPUJLSG-NCFDXLCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 464.56, ALogP 2.67, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCN(CCCCc3c[nH]c4ccc(Cl)cc34)CC2)cc1
InChIKey: ULZXHDQJXNLMQA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 597.25, ALogP 7.84, HBA 4, HBD 1, PSA 42.58, QED 0.13
Compound (SMILES): C=CC(=O)N1CCN(CCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: UKSRLPIFMWELTO-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 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 437.5, ALogP 1.42, HBA 9, HBD 1, PSA 111.63, QED 0.55
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)O)cc3)cc2F)N1CC(C)(C)F
InChIKey: XKYAKCQZMYWSSE-CHAGWJKLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.54, ALogP 6.9, HBA 2, HBD 2, PSA 56.33, QED 0.32