lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNc1cc(N2CCN(c3ccc(F)cc3)CC2)nc(-c2ccccn2)n1)NO
InChIKey: GHIDOILLTARFSG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.45, ALogP 1.92, HBA 8, HBD 3, PSA 106.51, QED 0.41
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(NC(=O)CCCN(C)C)cc2)C[C@H]1Nc1nccc(-c2c(-c3ccccc3)nn3ccccc23)n1
InChIKey: KHBKMPDJKIORDY-PWUYWRBVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged human recombinant p38alpha expressed in Escherichia coli by Lanthascreen Binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 602.74, ALogP 5.31, HBA 8, HBD 2, PSA 107.76, QED 0.22
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC4CCC(F)(F)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: AHSCEIIJIDWUSO-GRXQJBFDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.5, ALogP 0.97, HBA 10, HBD 4, PSA 153.34, QED 0.41
Compound (SMILES): CCC(CC)n1ccc2c(C(=O)NCc3c4c(c(C)[nH]c3=O)CCCC4)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: FZGHRFDQOUZSHP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 551.69, ALogP 5.65, HBA 5, HBD 3, PSA 104.68, QED 0.24
Compound (SMILES): Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1
InChIKey: QNUACCMSCPINIY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): O=C(CCCCCCCNC(=O)c1ncc(-c2ccc(C(F)(F)F)cc2)o1)NO
InChIKey: VJSUSJAIUOGNLQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 57.24 nM (pChEMBL 7.239999771118164)
Descriptors: MW 413.4, ALogP 3.94, HBA 5, HBD 3, PSA 104.46, QED 0.31
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: YELRJDZMGIQULK-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.6, ALogP 3.85, HBA 8, HBD 3, PSA 146.16, QED 0.22
Compound (SMILES): CC(C)Nc1ccc(NC(=O)Nc2ccccc2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: FSFKHBLXWAEAQF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 402.46, ALogP 4.56, HBA 6, HBD 5, PSA 119.65, QED 0.32
Compound (SMILES): Cn1cc(-c2ccnc(Nc3cccc(OCCCCn4ccnc4[N+](=O)[O-])c3)n2)c2ccccc21
InChIKey: JHVNLLGIMZKVOV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 3568 nM (pChEMBL 5.449999809265137)
Descriptors: MW 483.53, ALogP 5.34, HBA 9, HBD 1, PSA 112.93, QED 0.16
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)N3CCC(NCCc4ccccc4)CC3)c2)o1
InChIKey: SNNQPXKBHJFXTJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-hydroxycoumarinyl arachidonate as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 4.15, HBA 5, HBD 2, PSA 97.8, QED 0.57
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cnc1C(=O)NC1CC1
InChIKey: WWJJXHPSYKGLJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 155.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 437.5, ALogP 2.01, HBA 8, HBD 1, PSA 90.22, QED 0.58
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1)c1ccnc2ccccc12
InChIKey: FWGBSERBTNODSZ-MEMLXQNLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 511.59, ALogP 5.15, HBA 5, HBD 1, PSA 61.36, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: JTEVMAGJHHUCKD-KRWDZBQOSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 506.51, ALogP 2.52, HBA 8, HBD 4, PSA 173.63, QED 0.3
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)c3ccccc23)cc1
InChIKey: DJOPDQNHJUNVIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 533.56 nM (pChEMBL 6.269999980926514)
Descriptors: MW 504.06, ALogP 5.4, HBA 5, HBD 1, PSA 53.52, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)c1
InChIKey: ULHNZEYUJSPANW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 24 hrs followed by substrate addition and measured after 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 111.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 465.24, ALogP 3.87, HBA 7, HBD 4, PSA 133.9, QED 0.19
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cccc(C(N)=O)c2)c(C(F)(F)F)c1
InChIKey: ZMHPHUBIVZSYHK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.32, ALogP 4.05, HBA 2, HBD 2, PSA 80.39, QED 0.85
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccccc4)n3n2)CC1
InChIKey: IOMVZMIXBDMKIE-AFARHQOCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 531.69, ALogP 4.61, HBA 8, HBD 3, PSA 117.65, QED 0.32
Compound (SMILES): Cl.Cl.Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCCN3)cc2)cc1
InChIKey: UFARUDAPUKLDQM-PPLJNSMQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 444.54, ALogP 3.47, HBA 5, HBD 4, PSA 105.48, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc(-c2ncn(C([2H])([2H])[2H])n2)c1OC
InChIKey: ZRKHCJOUTWUZAT-WFGJKAKNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH2 (unknown origin)
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 421.46, ALogP 2.97, HBA 9, HBD 2, PSA 123.92, QED 0.53
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NC1CC1
InChIKey: XEJRYCZRDXGDDE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 492.01, ALogP 2.51, HBA 7, HBD 6, PSA 140.3, QED 0.19
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(OC)c(OC)c4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: GWABVRRQBUVKEL-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 571.59, ALogP 3.42, HBA 11, HBD 2, PSA 155.95, QED 0.32
Compound (SMILES): c1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: UTXSOICYDAGUJA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 352.51, ALogP 3.84, HBA 5, HBD 0, PSA 32.26, QED 0.63
Compound (SMILES): COc1cccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)o2)c1
InChIKey: PQDHGOUWCDEQQL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 16.24 nM (pChEMBL 7.789999961853027)
Descriptors: MW 361.4, ALogP 2.54, HBA 6, HBD 3, PSA 113.69, QED 0.34
Compound (SMILES): N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)NC3CC3)C2)n1
InChIKey: KVDDBBDCWPLOFR-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 513.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 511.42, ALogP 4.45, HBA 7, HBD 2, PSA 111.76, QED 0.51
Compound (SMILES): CCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: KQZYQOJQXJGZMI-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 573.41, ALogP 4.63, HBA 8, HBD 2, PSA 134.13, QED 0.3
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(-c3cnn(C)c3)cc1)=C2c1ccc(O)cc1
InChIKey: GMHMRPMPVHMELZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 527.65, ALogP 5.1, HBA 6, HBD 1, PSA 84.66, QED 0.36
Compound (SMILES): Nc1ncc(-c2cn(C34CC(N5CCOCC5)(C3)C4)c(C3CC3)n2)cc1OC(F)(F)F
InChIKey: UZBGEWLDZRCMQZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential by QPatch automated electrophysiology assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 435.45, ALogP 3.27, HBA 7, HBD 1, PSA 78.43, QED 0.78
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)Oc1cccc(-c2ccc3c(c2)OCO3)c1
InChIKey: HECOJMYJBUNGJH-ORYMTKCHSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of fluorescent probe DAUDA from FABP5 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 552.58, ALogP 5.9, HBA 7, HBD 1, PSA 100.52, QED 0.21
Compound (SMILES): CO[C@H]1CCC[C@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: IJFKKIMDRSZOOW-FLOSXWIUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): Cn1ncc2c(NC(C)(C)C3CCOCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: QGRGSYQRHQVHQA-SFHVURJKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.54, ALogP 3.09, HBA 8, HBD 3, PSA 102.91, QED 0.55
Compound (SMILES): C[C@H]1C[C@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1C
InChIKey: WZNBROSXRNFARP-WEJIIORJSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.53, ALogP -0.37, HBA 11, HBD 4, PSA 156.58, QED 0.4
Compound (SMILES): N#Cc1c(O)c(C(=O)CCC(=O)O)nc2ccccc12
InChIKey: KKWJTJXTNIUETG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human recombinant KDM4A assessed as decarboxylation of [1-14C] alphaKG at pH 7.4 using H3K9me3 as substrates incubated for 1 hr
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.24, ALogP 1.86, HBA 5, HBD 2, PSA 111.28, QED 0.82
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]([O-])c32)cc1
InChIKey: AKJAQNYBFISUTH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKal (unknown origin)
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 476.88, ALogP 2.98, HBA 7, HBD 2, PSA 136.94, QED 0.33
Compound (SMILES): S=C([S-])NCc1cccnc1.[K+]
InChIKey: KWTULDOELMWBGF-UHFFFAOYSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in absence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 184.29, ALogP 1.39, HBA 2, HBD 2, PSA 24.92, QED 0.54
Compound (SMILES): CC(c1cccc(Cl)c1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIKey: YRMKRBGWYMSVAK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.76, ALogP 3.74, HBA 3, HBD 1, PSA 54.86, QED 0.77
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCC(=O)N(C)C)CC2)n1
InChIKey: JXCSRHVITGYTRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal 6xHis-tagged recombinant, full length human PI3Kbeta by ADP-Glo assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 606.72, ALogP 2.83, HBA 11, HBD 0, PSA 92.09, QED 0.37
Compound (SMILES): Cn1ncc2c(NC3CC4(CCC4)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: XACDDEYCSUEXJM-KRWDZBQOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 377.5, ALogP 3.22, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): c1ccc(Oc2ccc(OCCCN3CCC(c4ccncc4)CC3)cc2)cc1
InChIKey: POAJIKPTLPGVEZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor stably expressed in HEK293 cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 388.51, ALogP 5.52, HBA 4, HBD 0, PSA 34.59, QED 0.48
Compound (SMILES): O=c1cc(CCOc2ccc(Cl)c3ccccc23)cc[nH]1
InChIKey: POVAERVRWSTMRP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 299.76, ALogP 3.8, HBA 2, HBD 1, PSA 42.09, QED 0.8
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1cccc(I)c1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: XPOYJRKKBFQNHJ-XUSCSWOFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 943.18, ALogP 2.72, HBA 8, HBD 6, PSA 234.17, QED 0.13
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2cccc(F)c2)CC1
InChIKey: UYPLISCDIQJPNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.57, ALogP 4.84, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): Cn1cc(-c2nc(N)nnc2-c2c[nH]c3ccc(Br)cc23)c2cc(Br)cnc21
InChIKey: BQRWQPWDTQAPMD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 499.17, ALogP 4.68, HBA 6, HBD 2, PSA 98.3, QED 0.37
Compound (SMILES): C[C@H]1/C(=C/C=C2C[C@@H](O)C[C@H](O)C2)CCC[C@@H]1c1ccccc1OCCCC(C)(C)O
InChIKey: TVXPHELCJHNVTC-GLCMPUMCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human Vitamin D receptor assessed as increase in gene transcriptional activity by luciferase reporter gene based assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 428.61, ALogP 5.28, HBA 4, HBD 3, PSA 69.92, QED 0.52
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(CC(=O)NCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: HLNDGGFTCWLSAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD2 (306 to 417 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 756.27, ALogP 4.9, HBA 10, HBD 3, PSA 156.14, QED 0.11
Compound (SMILES): CCCCNC(=O)Nc1ccc(Oc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)cc1Cl
InChIKey: PMCATQTXBPQRSD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 528.05, ALogP 5.87, HBA 7, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccccn1
InChIKey: SDVZZZQTHORGJZ-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.56, ALogP 2.3, HBA 9, HBD 3, PSA 159.05, QED 0.27
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5cc(C(=O)N6CCN(C)CC6)ccc5C)c4C)nc23)C1
InChIKey: KETOSJPFBNIOCP-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 683.68, ALogP 4.33, HBA 8, HBD 2, PSA 119.46, QED 0.3
Compound (SMILES): O=C(O)C1(c2ccc(-c3cnc4ccccc4c3)c(F)c2)CC1
InChIKey: CRSJECWLMZQYDZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 307.32, ALogP 4.16, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MYODGSDMTZTLQA-JOCHJYFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 557.46, ALogP 3.99, HBA 4, HBD 2, PSA 129.58, QED 0.37
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3cccc(I)c23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: ZJZIIHLMUAHIIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 129.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 634.31, ALogP 5.68, HBA 4, HBD 2, PSA 81.33, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCOCC3)sc2c1
InChIKey: GZHFJUUKPRLBLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.57, ALogP 1.23, HBA 8, HBD 2, PSA 114.62, QED 0.69
Compound (SMILES): COc1cc(OC)cc(-c2ccc(C(C)(C)C(=O)O)cc2F)c1
InChIKey: DZJNBDDGJLXPCF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 318.34, ALogP 3.87, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CNC(=O)CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1)NO
InChIKey: TWNGRTQKVQJZOW-XMURTRJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal flag tagged human recombinant full length HDAC2 (1 to 488 residues) using Z- Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins followed by trypsin addition and measured after 30 min by microplate reader analysis
Measurement: IC50 = 245.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 512.65, ALogP 3.53, HBA 5, HBD 5, PSA 136.63, QED 0.16
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCCSC(=S)N2CCCCC2)c1
InChIKey: CQPIZDJANRHFKG-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.6, ALogP 4.02, HBA 6, HBD 1, PSA 67.87, QED 0.27
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)co1
InChIKey: SFXKDDVGRFAUAG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 0.5 hrs and later incubated with ATP for 1.5 hrs by AlphaLISA assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 525.53, ALogP 1.69, HBA 8, HBD 2, PSA 141.92, QED 0.58
Compound (SMILES): O=C(CCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)Nc1ccc(CNC(=O)c2ccc3nccn3c2)cc1
InChIKey: LCJIBHGXYARNKJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 650.47, ALogP 4.63, HBA 10, HBD 5, PSA 171.07, QED 0.04
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIKey: RWKMHYNDBBVNAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.32, ALogP 4.54, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5cccc(C)c5)C4)ncnc3n2)cc1
InChIKey: BJCBYCGXWGPXJQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 440.55, ALogP 3.97, HBA 6, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): O=C(O)/C=C/c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: BNHVXCXHEFVYFX-VOTSOKGWSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at full length human RXR beta expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 427.3, ALogP 6.14, HBA 3, HBD 1, PSA 63.33, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc(Cl)c(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)c2)c1
InChIKey: AMEWBRTYWLDRCG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 1860.2 nM (pChEMBL 5.730000019073486)
Descriptors: MW 517.4, ALogP 3.94, HBA 7, HBD 2, PSA 118.87, QED 0.38
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)/C=C/CN(C)C)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: RTHQRUSCMJZYFT-VOTSOKGWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
Measurement: IC50 = 265.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.56, ALogP 3.71, HBA 7, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCC(O)CNCc1ccccc1
InChIKey: LYPYECBUODEXHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 388.51, ALogP 3.48, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): O=S(=O)(Oc1ccccc1Br)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: TVVULURNZJENJS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki > 78000 nM (pChEMBL 4.107999801635742)
Descriptors: MW 565.45, ALogP 5.2, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)CC1)C2
InChIKey: PLVJFQLTLNVOKN-VOTSOKGWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 514.6, ALogP 3.07, HBA 7, HBD 2, PSA 122.24, QED 0.32
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: RNHKPFQDOZLOPT-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.38, ALogP 3.75, HBA 4, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CCCc1ccccc1
InChIKey: IYVVHRDFGKXWKN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.33, ALogP 3.52, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): O=C(O)c1ccc(NC(=O)C(Cc2ccccc2)n2cc3c(cc2=O)-c2cc(Cl)ccc2CC2(CC2)NC3=O)cc1
InChIKey: IJIWFVZSETXIFG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Determination of the Plasma Kallikrein Activity: o determine the plasma kallikrein inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of a peptidic plasma kallikrein substrate to determine the enzymatic activity of human plasma kallikrein. Here, plasma kallikrein cleaves from the peptic plasma kallikrein substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). 1 μl of the diluted substance solutions is placed into each of the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the substrate H-Pro-Phe-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm). The measured emissions of the test batches with test substance are compared to those of control batches without test substance (only dimethyl sulphoxide instead of test substance in dimethyl sulphoxide), and IC50 values are calculated from the concentration/activity relationships.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 568.03, ALogP 5.11, HBA 5, HBD 3, PSA 117.5, QED 0.3
Compound (SMILES): CN(C)C(=O)N1CCC(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: LQSRXUCPMMXTPD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 427.42, ALogP 4.29, HBA 3, HBD 0, PSA 30.03, QED 0.7
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(NC5CCC5)ncn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: FWOOHCKJEYAWAX-QPXQOZNCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.53, ALogP 0.43, HBA 13, HBD 5, PSA 191.15, QED 0.24
Compound (SMILES): O=C(Nc1nc2ccccc2s1)N(CCO)C1CC1
InChIKey: COTLJEXBOWYMNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 277.35, ALogP 2.28, HBA 4, HBD 2, PSA 65.46, QED 0.9
Compound (SMILES): COc1cc(F)ccc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: PGHIFKDWJWSHAZ-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activation of human cloned muscarinic M2 receptor expressed in CHO-K1 cells by Calcium flux assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.51, ALogP 3.04, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](NC(=O)[C@@H]5CCCN5)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: FRLGWRYFNSFURN-VUQOTYAVSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 (unknown origin) overexpressing human KBV cells mediated efflux assessed as adriamycin IC50 using adriamycin as substrate at 10 uM
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 572.88, ALogP 5.59, HBA 5, HBD 4, PSA 90.82, QED 0.35
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)ccc1OC(C)(C)C(=O)O
InChIKey: IUCGEAQWFIADEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 450.41, ALogP 4.22, HBA 4, HBD 1, PSA 87.15, QED 0.67
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCN(C[C@H]4CC[C@@H](CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)CC4)CC3)cc2OC)ncc1Cl
InChIKey: HKSBXNVKPFTBIG-ASVLSVEYSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1019.71
Compound (SMILES): Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CCC(=O)O
InChIKey: VFDFZWVNAVIIKM-XGCWNURASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 485.58, ALogP 4.75, HBA 4, HBD 3, PSA 77.59, QED 0.34
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)c(F)c3)ccc21
InChIKey: VHEQDWAPASOEAO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was purchased from Active Motif (Carlsbad, Calif.). Biotin-labeled Histone H3K4Me peptide (residues 1-21 with Lys 4 monomethylated) substrate was purchased from Anaspec (Fremont, Calif.). Enzymatic activity was assessed using the AlphaLISA technology from Perkin Elmer Life Sciences (Waltham, Mass.). 2.5 μL of compound solution and 5 μL of LSD1 solutions in the assay buffer (50 mM Tris, pH 9.0, 50 mM NaCl with 0.01% Tween20 and 1 mM DTT added right before the assay) were added into a white low volume 384 well microtiter plate. This mixture solution was incubated for 15 minutes with gentle shaking at room temperature. Demethylation reaction was initiated by adding 2.5 μL of Biotin-H3K4Me peptide substrate solution in the assay buffer. Final concentrations of LSD1, Biotin-H3K4Me peptide substrate, and DMSO were 4 nM, 80 nM, and 1%, respectively. The reaction was allowed to proceed for 60 minutes in dark with gentle shaking at room temperature, after which 5 μL of Anti-H3K4 AlphaLISA acceptor beads in detection buffer from the manufacturer was added into the reaction mixture followed by incubation for 60 minutes. 10 μL of Streptavidin labeled AlphaLISA donor beads in detection buffer was added into the mixture followed by 30-minute incubation. Final acceptor and donor beads concentrations were both at 10 μg/mL. Plates were read on a BMG CLARIOStar multimode plate reader from BMG Labtech (Ortenberg, Germany) with an excitation wavelength of 680 nm and emission wavelength of 615 nm. IC50 values of inhibitors were obtained by fitting the fluorescence intensity vs inhibitor concentrations in a sigmoidal dose-response curve (variable slope) with a non-linear regression using Prism 7 (La Jolla, Calif.).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.55, ALogP 5.27, HBA 6, HBD 1, PSA 71.46, QED 0.39
Compound (SMILES): CC1(C)C[C@H](CO)N(C(=O)C(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)C1
InChIKey: PQENWIRJAJUBQD-UFUCKMQHSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 578.55, ALogP 6.48, HBA 3, HBD 2, PSA 69.64, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)c(C1=C(c3ccccc3C)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: QVWUCSHHYKWIRU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 424.5, ALogP 4.11, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(OC4CC5(CC5)C4)C3)n2)sn1
InChIKey: YHBWHSCISDHNCC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.52, ALogP 3.73, HBA 8, HBD 1, PSA 86.96, QED 0.8
Compound (SMILES): Fc1cccc(-c2cncc(-c3ccc(C(F)(F)F)c(F)c3)c2)c1
InChIKey: LPTLQEQGMKUJDU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 335.27, ALogP 5.71, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(OS(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)cn1
InChIKey: NNCZLSLIWRYYFM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 516.58, ALogP 4.36, HBA 8, HBD 2, PSA 110.88, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1F
InChIKey: MXOPBGILDOBPOA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR assessed as luciferase activity incubated for 24 hrs by cell-based luciferase assay
Measurement: EC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 512.36, ALogP 7.54, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): Cc1cc2cnc(-c3nc4cc(Cl)ccc4[nH]3)nc2n1Cc1cccnc1N(C)S(C)(=O)=O
InChIKey: GXOOVHLYHHEEPZ-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 481.97, ALogP 3.78, HBA 7, HBD 1, PSA 109.66, QED 0.41
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCN(C(=O)CC5CCN(CC(O)CO)CC5)CC4)cc1F)(C3)C2
InChIKey: NWUNBJBSANSGSZ-KYMJIQJLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 627.85, ALogP 4.19, HBA 6, HBD 4, PSA 108.38, QED 0.33
Compound (SMILES): O=C(NCc1ccccc1)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: QBCHCTFSFPYSDK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 458.61, ALogP 3.71, HBA 3, HBD 3, PSA 73.47, QED 0.62
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3cc(F)c(F)cc32)N1
InChIKey: OGKBEAWRQCINLP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.36, ALogP 4.15, HBA 6, HBD 1, PSA 69.29, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc[nH]3)C2=O)cc1
InChIKey: XZSXRFQYJMTUKM-AQTBWJFISA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Binding affinity to N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 357.37, ALogP 3.55, HBA 3, HBD 2, PSA 85.76, QED 0.7
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc4c(c3)OCO4)c2C)cc(OC)c1CNCCNC(C)=O
InChIKey: HPRGLYMHZHSKBH-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (withv) bovine serum albumin and 0.05% (v/v) Tween-20. For the PD-1-Ig/PD-L1-His binding assay, inhibitors were pre-incubated with PD-L1-His (10 nM final) for 15 m in 4 μl of assay buffer, followed by addition of PD-1-Ig (20 nM final) in 1 μl of assay buffer and further incubation for 15 m. PD-L1 from either human, cyno, or mouse were used. HTRF detection was achieved using europium crypate-labeled anti-Ig (1 nM final) and allophycocyanin (APC) labeled anti-His (20 nM final). Antibodies were diluted in HTRF detection buffer and 5 μl was dispensed on top of binding reaction. The reaction mixture was allowed to equilibrate for 30 minutes and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer. Additional binding assays were established between PD-1-Ig/PD-L2-His (20 & 5 nM, respectively), CD80-His/PD-L1-Ig (100 & 10 nM, respectively) and CD80-His/CTLA4-Ig (10 & 5 nM, respectively). Competition studies between biotinylated SEQ ID NO:71 and human PD-L1-His were performed as follows. Inhibitors were pre-incubated with PD-L1-His (10 nM final) for 60 m in 4 μl of assay buffer followed by addition of biotinylated SEQ ID NO:71 (0.5 nM final) in 1 μl of assay buffer. Binding was allowed to equilibrate for 30 m followed by addition of europium crypated labeled Strepatavidin (2.5 pM final) and APC-labeled anti-His (20 nM final) in 5 μl of HTRF buffer. The reaction was allowed to equilibrate for 30 m and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer.
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 492.57, ALogP 4.21, HBA 7, HBD 2, PSA 87.28, QED 0.39
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1
InChIKey: LZOSIMZELBRXCR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human recombinant Cav3.2 alpha1 subunit expressed in HEK293T cells assessed as inhibition of calcium influx measured for 300 secs by FLIPR assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 426.54, ALogP 4.61, HBA 5, HBD 1, PSA 67.87, QED 0.48