lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: WFNQIZJEXRBAGM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days in presence of compound 5 followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 531.64, ALogP 3.88, HBA 8, HBD 1, PSA 106.42, QED 0.4
Compound (SMILES): COC(=O)c1nc(NCc2ccccc2)n(C(=O)c2ccc(Cl)cc2)n1
InChIKey: VOBVFHZNNAFLKK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.8, ALogP 3.02, HBA 7, HBD 1, PSA 86.11, QED 0.69
Compound (SMILES): CCn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: NXKHBOYGWSQPCC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.35, ALogP 1.58, HBA 8, HBD 1, PSA 90.01, QED 0.76
Compound (SMILES): COc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1F
InChIKey: UGOONUOQGNIMGO-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 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 415.43, ALogP 4.68, HBA 6, HBD 2, PSA 89.03, QED 0.48
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-BYYUUWASSA-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): COc1cc(OC)cc(-c2ccnc(-c3cc(OC)cc(OC)c3)n2)c1
InChIKey: SAWRGGNAZOBLCU-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 352.39, ALogP 3.85, HBA 6, HBD 0, PSA 62.7, QED 0.67
Compound (SMILES): CNC(=O)Oc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1
InChIKey: UVXXVTKNDYEVAL-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 561.65, ALogP 5.17, HBA 8, HBD 2, PSA 114.27, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: RIHSCVSKEUTKGP-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 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 490.51, ALogP 3.29, HBA 7, HBD 4, PSA 164.4, QED 0.33
Compound (SMILES): COCC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: BUDGLAJKNWCXIM-SXGWCWSVSA-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 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): COc1ccc(/N=N/c2ccc(/C=C/C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc1
InChIKey: UPLZIRHIVXNQEI-RYSIYLRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in presence of illumination with LED array by fluorescence based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 454.56, ALogP 7.07, HBA 6, HBD 2, PSA 89.07, QED 0.18
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)c5ccccc5)[C@@H](C)C4)nn23)cc1OC
InChIKey: IZQQHYQEKBFWAG-SFHVURJKSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.54, ALogP 3.4, HBA 7, HBD 0, PSA 89.27, QED 0.43
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(c1)c1ccccc1n2Cc1ccc(F)cc1
InChIKey: DOLUKDDFNXIIGW-CIMINFAQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.62, ALogP 7.32, HBA 2, HBD 2, PSA 46.06, QED 0.31
Compound (SMILES): COc1ccc(-c2cncc(-c3ccc(C(F)(F)F)c(F)c3)c2)cc1
InChIKey: WGTKUAJGSFAAPR-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 347.31, ALogP 5.58, HBA 2, HBD 0, PSA 22.12, QED 0.58
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(CC(F)(F)F)CC3)C2)cn(C)c1=O
InChIKey: XJSCMTNNKUCMAG-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 529.61, ALogP 4.22, HBA 6, HBD 0, PSA 63.37, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1coc(Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: UYMHDPJPONYSQC-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 390.46, ALogP 1.93, HBA 6, HBD 2, PSA 104.54, QED 0.81
Compound (SMILES): COc1ccc2[nH]c(-c3cccc4[nH]ccc34)c(CCNC(C)=O)c2c1
InChIKey: VGQIFHVWFCPQJG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodoMLT from human MT2 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 347.42, ALogP 4, HBA 2, HBD 3, PSA 69.91, QED 0.51
Compound (SMILES): CCOc1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)cc1
InChIKey: BBTZOOKFDQBYSH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.45, ALogP 4.06, HBA 7, HBD 1, PSA 86.98, QED 0.49
Compound (SMILES): N#CC1(C(=O)Nc2nc3ccc(F)cc3s2)CCCC1
InChIKey: AGLIYKWGUXHPPZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 289.33, ALogP 3.46, HBA 4, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): COc1cc(F)c(/N=N/c2c(F)cc(/C=C/C(=O)Nc3ccccc3N)cc2Cl)c(Cl)c1
InChIKey: ZBORFGCCVMZRQH-VYKMNNOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in presence of illumination with 550 nm light by fluorescence based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 477.3, ALogP 6.93, HBA 5, HBD 2, PSA 89.07, QED 0.23
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccc(Cl)cc2)o1
InChIKey: XNYSKAWYVHRNMB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 577.05, ALogP 4.73, HBA 10, HBD 3, PSA 155.12, QED 0.19
Compound (SMILES): CC(=O)Nc1cc2c(-c3cccc(S(=O)(=O)C4COC4)n3)cn(C)c2cn1
InChIKey: QFNGKVUXNMWIGS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 386.43, ALogP 1.77, HBA 7, HBD 1, PSA 103.18, QED 0.73
Compound (SMILES): O=S(=O)(Oc1ccccc1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: YXSOOYRHKJJEFB-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 486.55, ALogP 4.44, HBA 7, HBD 1, PSA 90.65, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(N)=O)cc2)cc1)C(=O)O
InChIKey: XJRRXPFUJFHHGA-OOFVGKLQSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 888.06, ALogP 0.56, HBA 11, HBD 9, PSA 332.38, QED 0.06
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2Cl)o1)NO
InChIKey: APDXLCYNKSUFPU-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 = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 365.82, ALogP 3.18, HBA 5, HBD 3, PSA 104.46, QED 0.36
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1c(-c3cn(C4CCCC4)nn3)cc(F)cc12
InChIKey: MAISIIHNERUKLW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 421.41, ALogP 3.4, HBA 5, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): O=C1NC(NC23CC4CC(CC(NC(=O)C5CC5)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWNQBFHVFFZHMR-SWNXQHNESA-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 = 1446 nM (pChEMBL 5.840000152587891)
Descriptors: MW 461.59, ALogP 3.33, HBA 6, HBD 3, PSA 95.48, QED 0.61
Compound (SMILES): CN1CC(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C1
InChIKey: DWKQTUXGXSWCDD-QCUYGVNKSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 428.45, ALogP -1.54, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): Clc1ccc([C@@H]2C[C@H]2NCCC2(c3ccccn3)CCOCC2)cc1
InChIKey: OERZGWUVKSWOKP-RBUKOAKNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 356.9, ALogP 4.32, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): CCN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: INURPMRKCUUSHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 358.45, ALogP 4.14, HBA 4, HBD 2, PSA 65.04, QED 0.54
Compound (SMILES): O[C@@H]1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
InChIKey: AKEIPQPMHFRMTN-CYBMUJFWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 485.39, ALogP 4.36, HBA 8, HBD 3, PSA 99.09, QED 0.46
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12
InChIKey: ONNBUGHQPXRHTD-NVXWUHKLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.49, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.37
Compound (SMILES): O=C(O)/C=C\C(=O)NNC(=O)CNc1ncnc2sc3c(c12)CCCC3
InChIKey: UWEGLMFNJWVWBT-WAYWQWQTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 375.41, ALogP 0.77, HBA 7, HBD 4, PSA 133.31, QED 0.45
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4ccc(=O)oc4c3)oc12
InChIKey: QJQGXSIIXMKXJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 407.47, ALogP 4.89, HBA 6, HBD 1, PSA 73.84, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CNC1=O
InChIKey: HDTQTHGUFFVUJL-XJYHXZFBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R stably overexpressing in HEK293 cells assessed as intracellular acumulation of cAMP level incubated for 30 mins measured by microbeta 2 microplate counter analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 654.77, ALogP 1.7, HBA 6, HBD 7, PSA 189.97, QED 0.11
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1cc(Oc2cc3sc(NC(=O)C4CCC(NC(=O)CCCl)CC4)nc3cc2F)ccc1F
InChIKey: BGMNLGVPOKUTNB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to human wildtype full length RIPK1 (M1 to K305 residues) expressed in bacterial expression system assessed as dissociation constant by kinome scan kd select based qPCR analysis
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 695.11, ALogP 7.81, HBA 6, HBD 3, PSA 109.42, QED 0.12
Compound (SMILES): CC(C)c1cc2c(=O)n(CC(=O)N[C@@H]3CCCN(C4CCC4)C3)nc(C(C)C)n2c1
InChIKey: HWZLELALTFQCPH-GOSISDBHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in TNFalpha level preincubated for 0.5 hrs followed by LPS treatment for 3.5 hrs and further addition of ATP measured after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.57, ALogP 2.88, HBA 6, HBD 1, PSA 71.64, QED 0.79
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc12
InChIKey: TZIZFCBOWSHHHK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 453.54, ALogP 4.98, HBA 5, HBD 2, PSA 92.7, QED 0.38
Compound (SMILES): C[C@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIKey: XKZHNFLHDHLLRG-JLPMOYFVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.61, ALogP 3.69, HBA 4, HBD 4, PSA 97.99, QED 0.55
Compound (SMILES): COc1ccc2[nH]cc(CCn3cc(NC(=O)c4nc(C)oc4-c4cccc(C)c4)cn3)c2c1
InChIKey: RSSTVCNCBAXDPR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as orexin A-induced intracellular Ca2+ mobilization preincubated for 120 mins followed by orexin A addition by FLIPR assay
Measurement: IC50 = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 455.52, ALogP 5.14, HBA 6, HBD 2, PSA 97.97, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)c1
InChIKey: FTUXEEBDSSIQPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 152.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: ABYFWCBFVBXOMM-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 = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 728.3, ALogP 6.87, HBA 8, HBD 3, PSA 121.25, QED 0.1
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(OCCOCCN)c3)oc12
InChIKey: QGJUVCFLZWJBGA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant CYP1A1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 15 mins by EROD assay
Measurement: IC50 = 403.53 nM (pChEMBL 6.389999866485596)
Descriptors: MW 483.49, ALogP 4.13, HBA 8, HBD 1, PSA 102.38, QED 0.27
Compound (SMILES): CC[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccccc1
InChIKey: VNPUJFHXBRABGV-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 310.36, ALogP 1.76, HBA 5, HBD 1, PSA 68.4, QED 0.78
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: WBUJDJILDZMYLZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 114.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 533.12, ALogP 6.02, HBA 4, HBD 2, PSA 74.33, QED 0.33
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(-c5nc6ccccc6[nH]5)c4)n3)cc2nn1C
InChIKey: SLIWHRPGJDECPJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.55, ALogP 5.73, HBA 7, HBD 2, PSA 87.55, QED 0.34
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(CCO)CC4)cc3OC)c12
InChIKey: ADCOUPQNDNAMGH-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 498.63, ALogP 2, HBA 11, HBD 4, PSA 147.47, QED 0.29
Compound (SMILES): CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)N3CC4(C3)CN(c3ccc(C)cc3)C4)cc2N=C(N)C1
InChIKey: UYGXGOQQIREFSM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Pharmacological Assay: For TLR8 and TLR7 activity testing, HEK-Blue human TLR8 or TLR7 cells (Invivogen, San Diego, Calif., USA) are used, respectively. These cells are designed for studying the stimulation of human TLR8 or TLR7 by monitoring the activation of NF-κB. A SEAP (secreted embryonic alkaline phosphatase) reporter gene is placed under the control of the IFN-b minimal promoter fused to five NF-κB and AP-1-binding sites. Therefore the reporter expression is regulated by the NF-κB promoter upon stimulation of human TLR8 or TLR7 for 20 hours. The cell culture supernatant SEAP reporter activity was determined using Quanti Blue kit (Invivogen, San Diego, Ca, USA) at a wavelength of 640 nm, a detection medium that turns purple/blue in the presence of alkaline phosphatase.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.66, ALogP 4.38, HBA 5, HBD 1, PSA 82.24, QED 0.61
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)(c1ccccc1)c1ccccc1
InChIKey: QMUUXLBLOLIMJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 593.64, ALogP 6.29, HBA 4, HBD 0, PSA 30.03, QED 0.28
Compound (SMILES): COc1cncc(-c2c[nH]c3ncc(NC(=O)c4ccc(F)cc4)cc23)c1
InChIKey: MEFDXBDDAUDFPV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 2061 nM (pChEMBL 5.690000057220459)
Descriptors: MW 362.36, ALogP 4.02, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): CCC(c1cnccn1)N1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: DKPLVPKJYMCBAS-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.54, ALogP 2.57, HBA 6, HBD 1, PSA 95.5, QED 0.71
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(Cl)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: AQDPLUNNEVGKGA-ZDLGFXPLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 367.81, ALogP 4.91, HBA 2, HBD 3, PSA 56.92, QED 0.57
Compound (SMILES): Oc1ccc(-c2ccc(Cl)cc2)cc1O
InChIKey: SCKSZDPELRSPES-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL cells using arachidonic acid as substrate preincubated with compound for 15 mins followed by A23187 and substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 220.66, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1cccs1
InChIKey: MSZDFYJGNLJAGU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 391.46, ALogP 3.71, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cnc4[nH]cc(-c5cncc(F)c5)c4c3)cc2)CC1
InChIKey: LQKHTRXKHPHEPP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 1521 nM (pChEMBL 5.820000171661377)
Descriptors: MW 430.49, ALogP 3.77, HBA 5, HBD 2, PSA 77.15, QED 0.52
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3(O)CCCNCCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: YQJJYTCFOUAAIC-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 519.56, ALogP 7.24, HBA 3, HBD 3, PSA 69.56, QED 0.27
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1n1nn[nH]c1=O
InChIKey: VFFPVFKSCNJAMO-QFIPXVFZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 589.47, ALogP 3.78, HBA 8, HBD 2, PSA 119.72, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(N)=O)cc2)cc1)C(=O)O
InChIKey: NLZYFAYMHSXTEW-SCQDXXRUSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 900.07, ALogP 0.65, HBA 11, HBD 8, PSA 323.59, QED 0.07
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4c(C)noc4c3)oc12
InChIKey: HMEQJDULYLZBGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.47, ALogP 5.23, HBA 6, HBD 1, PSA 69.66, QED 0.37
Compound (SMILES): O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1Cc1ccccc1
InChIKey: AGYRIAKSKBQPQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 486.5, ALogP 2.36, HBA 5, HBD 1, PSA 95.48, QED 0.47
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: GWVYMACLTWKWNP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 559.63, ALogP 3.89, HBA 9, HBD 2, PSA 146.6, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6cn[nH]c6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: JFSJERWBWSRHJA-LJQANCHMSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 553.59, ALogP 3.35, HBA 8, HBD 2, PSA 97.69, QED 0.38
Compound (SMILES): CC(C)n1ncc2c(Nc3cc(C4CC4)[nH]n3)nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc21
InChIKey: AOJFOPIRIZECFX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 120.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 578.03, ALogP 6.55, HBA 8, HBD 4, PSA 125.44, QED 0.16
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)o2)cc1
InChIKey: KGNGEBHBPOOKOZ-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 = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 361.4, ALogP 2.54, HBA 6, HBD 3, PSA 113.69, QED 0.34
Compound (SMILES): Cc1cc(-c2cnc(C3CC3)nc2C2CCN(CC(=O)N3CCOCC3)CC2)on1
InChIKey: GYIYZWNYLZCQDU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 411.51, ALogP 2.36, HBA 7, HBD 0, PSA 84.59, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(-c2ccc3c(c2)B(O)OC3)nn1
InChIKey: HUSLICSGYCKUIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 461.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 330.15
Compound (SMILES): Cn1ncc2c(NCC3CCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: VDBXGUKKVVVRDD-INIZCTEOSA-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 351.46, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccc(OCc4c(F)c(F)c(F)c(F)c4F)cc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: VUWPVSBSQQUOAG-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 545.38, ALogP 4.83, HBA 5, HBD 4, PSA 128.3, QED 0.11
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3ccc(F)cc3)cc1)CC2.[Br-]
InChIKey: DSKLHEFMNMPKDX-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 495.57, ALogP 5.14, HBA 3, HBD 0, PSA 42.65, QED 0.36
Compound (SMILES): COCc1cc(-c2cn(C3COC3)c3cnc(NC(C)=O)cc23)nc([C@]2(OC)CCOC2)c1
InChIKey: GTXKSTKFOCDTPI-DEOSSOPVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF-1 cells assessed as reduction in IL-6 induced STAT3 phosphorylation at Tyr705 residue preincubated for 30 mins followed by IL-6 stimulation and measured after 30 mins by AlphaScreen assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.51, ALogP 3.04, HBA 8, HBD 1, PSA 96.73, QED 0.59
Compound (SMILES): O=c1c2cc(-c3ccccc3-c3nn[nH]n3)ccc2nc(-c2ccc(Cl)s2)n1Cc1ccc(Cl)cc1
InChIKey: CMFAKVPPNAGYLY-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of human GSTM2 by spectrophotometric analysis
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 531.43, ALogP 6.33, HBA 7, HBD 1, PSA 89.35, QED 0.28
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: CHYDGCAKEPRIKG-UHFFFAOYSA-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 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 457.46, ALogP 4.29, HBA 8, HBD 3, PSA 102.91, QED 0.38
Compound (SMILES): COc1cccc(CC2NC(=O)CN(Cc3cccnc3)C2=O)c1I
InChIKey: JBYYOMCVYNRACA-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 451.26, ALogP 1.76, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3ccnc4ccccc34)cn2)s1
InChIKey: MGBZVKFQSSXFAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 367.45, ALogP 3.67, HBA 5, HBD 1, PSA 85.94, QED 0.6
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Br)c3ccccc23)c1
InChIKey: WHMCRDQNRHVJKR-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 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 344.21, ALogP 3.86, HBA 2, HBD 0, PSA 36.17, QED 0.53
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: DVZORWAPBGBTCT-PTNGSMBKSA-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 311.39, ALogP 2.37, HBA 4, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cc(C)cc(C)c2)c(C(F)(F)F)c1
InChIKey: QXZXHHZDXJHHCS-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.35, ALogP 5.57, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: XVCXDFLMGZZAIX-XWSJACJDSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 419.52, ALogP 0.61, HBA 6, HBD 3, PSA 121.96, QED 0.5
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OCC3CCC3(F)F)cc2)CC1
InChIKey: JXJBWJGLHJBONX-FLXSOZOKSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.52, ALogP 2.13, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(C3=CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: OJNDDNNHXCTUFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 408.38, ALogP 2.17, HBA 8, HBD 1, PSA 99.28, QED 0.83
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)cn1
InChIKey: PRYMIKVZRZRLIV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.38, ALogP 1.38, HBA 6, HBD 1, PSA 111.18, QED 0.7
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(C3CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: MSFIPWKDPOSQLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 379.46, ALogP 3.32, HBA 5, HBD 1, PSA 67.45, QED 0.74
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccc(Br)cc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: QWGSBQIYLPVBRG-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.2, ALogP 3.31, HBA 4, HBD 4, PSA 119.07, QED 0.47
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(Cl)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: ITKJDKBWMFFNLT-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.89, ALogP 4.17, HBA 4, HBD 1, PSA 87.15, QED 0.69
Compound (SMILES): Nc1ccc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: WAAWFZAMZGNKQF-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tag cleaved human p47phox (151 to 386 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins in presence of 0.005% Tween20 and 2% DMSO by fluorescence polarization assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 390.44, ALogP 3.42, HBA 7, HBD 2, PSA 105.51, QED 0.44
Compound (SMILES): Cc1ccc(CC2C(C)(C)CCCC2(O)C(F)(F)F)cc1
InChIKey: DJJSNCWPZMUIPG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.36, ALogP 4.66, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IFNNZNNEDXXKAA-UHFFFAOYSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 607.01, ALogP 4.24, HBA 5, HBD 2, PSA 138.81, QED 0.33
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: KLKPEJVMWOZNHE-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 = 294.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 575.51, ALogP 5.81, HBA 4, HBD 2, PSA 81.33, QED 0.29
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCN(C)CC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: ZXYITDGKYOBFAO-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 471.51, ALogP 3.26, HBA 7, HBD 1, PSA 71.34, QED 0.57
Compound (SMILES): CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc2s1
InChIKey: KQSCYRQTJHYJBU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Binding affinity to human DYRK2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 574.69, ALogP 4.57, HBA 9, HBD 1, PSA 107.45, QED 0.33
Compound (SMILES): COc1ccc(C(=O)OCCc2scc(Cc3cnc(C)nc3N)c2C)cc1
InChIKey: OGRDVVXOIGEYTE-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Binding affinity to porcine PDHc E1-subunit assessed as inhibition constant incubated for 30 mins followed by pyruvate addition by microplate reader analysis
Measurement: Ki = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 397.5, ALogP 3.74, HBA 7, HBD 1, PSA 87.33, QED 0.61
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCCC(F)(F)F)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: VZHMZJYVSCWQIX-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 531.58, ALogP 5.22, HBA 7, HBD 1, PSA 113.6, QED 0.38
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCOCCN2c3ccccc3Sc3ccccc32)cc1
InChIKey: BSRRATHPYWJBJT-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 505.68, ALogP 4.61, HBA 6, HBD 2, PSA 65.04, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1)C(=O)NCc1cccnc1
InChIKey: SOAYYWKJGVKGEN-GOTSBHOMSA-N
Target: Macrophage infectivity potentiator (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q09734
Assay: Inhibition of Ulp1 cleavable N-terminal His6/SUMO-tagged Trypanosoma cruzi MIP expressed in Escherichia coli BL21 gold (DE3) cells using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate by chymotrypsin based coupled assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 504.63, ALogP 2.75, HBA 5, HBD 2, PSA 108.47, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccnn2CC)nc2c1c(C)nn2-c1ccccc1
InChIKey: WUIRHTFZNVIAHC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 4.09, HBA 6, HBD 0, PSA 68.84, QED 0.49
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1cc(OC)ccc1OC
InChIKey: QXNAMODSZDFGKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 458.47, ALogP 3.73, HBA 8, HBD 2, PSA 126.18, QED 0.49