lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCS(C)(=O)=O)CC2)CC1
InChIKey: VFCRMLIPZXPGDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 mutant (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 800.76, ALogP 5.12, HBA 13, HBD 2, PSA 145.78, QED 0.18
Compound (SMILES): CCc1cc2ncc(CN3CCc4cc(/C=C/C(=O)NC)ccc4C3)cc2[nH]c1=O
InChIKey: YYUSEXNQXFAVSQ-FNORWQNLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 11.25 nM (pChEMBL 7.949999809265137)
Descriptors: MW 402.5, ALogP 2.8, HBA 4, HBD 2, PSA 78.09, QED 0.64
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)c(C)cn1
InChIKey: SSHUXJONDGHEDC-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Determination of the % Inhibition for FXIa: FXIa inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human FXIa (Enzyme Research Laboratories) was incubated at 25° C. with the fluorogenic substrate Z-Gly-Pro-Arg-AFC and 40 μM of the test compound (or alternatively at various concentrations of the test compound in order to determine IC50). Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 487.56, ALogP 2.93, HBA 8, HBD 1, PSA 100.27, QED 0.37
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3ccccc3c3cccnc32)cc1
InChIKey: APBRAGFELHFECV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.42, ALogP 3.49, HBA 4, HBD 2, PSA 58.95, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: BIJSDGADEZEMHH-DLXWRWKMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1066.18
Compound (SMILES): O=C1NC(Nc2ccccn2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: QCTMVDQWYGRUJK-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 308.3, ALogP 1.75, HBA 6, HBD 2, PSA 84.84, QED 0.83
Compound (SMILES): COc1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)ccn1
InChIKey: YFBGUHBSUBUYSQ-OAQYLSRUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.47, ALogP 4.99, HBA 5, HBD 2, PSA 86.62, QED 0.51
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2-c2ccc(Cl)cc2)c1
InChIKey: VLLIRJGICJWIFU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 356.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 523.97, ALogP 8.43, HBA 6, HBD 2, PSA 62.73, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC2=O
InChIKey: RTUYPTJYSVBXGS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.49, ALogP 5.84, HBA 5, HBD 1, PSA 77.52, QED 0.49
Compound (SMILES): Cn1cc(Nc2ncc(C3=CCC[C@@H](NC(=O)c4ccccc4)C3)nc2C(N)=O)cn1
InChIKey: HGABYPLXBWLABT-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding affinity to HPK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 417.47, ALogP 2.42, HBA 7, HBD 3, PSA 127.82, QED 0.57
Compound (SMILES): Cn1c(CN2CCC(c3nc(OCc4ccc(Cl)cc4F)ncc3F)CC2)nc2ccccc21
InChIKey: FCFRZXHZSYIILV-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in candidate selection CHO cells assessed as cAMP accumulation incubated for 30 mins by plate reader method
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 483.95, ALogP 5.25, HBA 6, HBD 0, PSA 56.07, QED 0.37
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCNC43)CC2)nc1
InChIKey: JMPOHTPVCKISQL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.5, ALogP 2.27, HBA 6, HBD 2, PSA 84.29, QED 0.82
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2C[C@H](O)CN2c2nc(C)cc(C(F)(F)F)c2C#N)c1
InChIKey: FAQDVYGMYVIYHD-YJBOKZPZSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Displacement of tracer from recombinant Tb-labeled DNA polymerase theta (unknown origin) assessed as end point Kd using DNA as substrate preincubated for 30 mins followed by compound addition for 2 hrs by HTRF assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.42, ALogP 3.19, HBA 5, HBD 1, PSA 80.46, QED 0.83
Compound (SMILES): CNC(=O)c1cc(C)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: GUXJNJORIXUBRE-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61851
Assay: Inhibition of TEL-FGFR3 in mouse BaF3 cells incubated for 125 mins by plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.47, ALogP 2.77, HBA 8, HBD 1, PSA 95.57, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(CO)c(F)c3)c2)CC1
InChIKey: FQLCVDCDDCIBQS-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 652.79, ALogP 3.25, HBA 6, HBD 6, PSA 177.71, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MTIXYSCCUVKNDA-AAWFDSEJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1001.17
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccc(Br)c(F)c1F
InChIKey: FHCTZRIAMYAFMU-IYSWYEEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 248.07, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: OBZWBMTWYDLHBX-WHCFWRGISA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Inhibition of His-tagged recombinant human Gal-1 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): COCCN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)cc2C1
InChIKey: POSRTDRSGVPENK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481S mutant (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 612.74, ALogP 2.93, HBA 11, HBD 2, PSA 122.68, QED 0.31
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc(-c3cnc(NC(C)C)[nH]c3=O)nc2C)ccn1
InChIKey: ICLXSCMSXYRMQH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.44, ALogP 3.11, HBA 7, HBD 3, PSA 121.89, QED 0.59
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: MTIVHEGAZSBQQQ-VQIMIIECSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 0.01 to 30 uM using phenacetin as substrate in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 471.01, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(N(C)C)ccc2O)ccc1=O)Cc1cccc(F)c1
InChIKey: KKAGYWXAZQBUBA-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 466.6, ALogP 4.9, HBA 6, HBD 1, PSA 61.6, QED 0.38
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)C(C)(C)SCc2cccc(c2)CSC1(C)C
InChIKey: CZTOIAMYLKDGSL-NZBWMEQUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1163.49
Compound (SMILES): COc1ccc2sc(C(=O)NC(=O)c3cc(Cl)ccc3OC)cc2c1
InChIKey: YQLKBWUOUBOKRE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human recombinant GST tagged full length CLK4 expressed in Baculovirus expression system at 1 uM
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 375.83, ALogP 4.14, HBA 5, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1
InChIKey: DUAIEVYTIKHMGW-LJQANCHMSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 454.94, ALogP 4.11, HBA 6, HBD 4, PSA 90.97, QED 0.43
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1ncnc(N)c1C#N
InChIKey: PWZGSTGYDFNVFE-DJJJIMSYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.92, ALogP 4.15, HBA 8, HBD 1, PSA 113.72, QED 0.47
Compound (SMILES): CC(=O)OCc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(=O)C2(C)C
InChIKey: INCOYXMEAVILNC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 366.37, ALogP 3.18, HBA 6, HBD 0, PSA 90.65, QED 0.6
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: YQBJRMKVSFLNCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 287.34, ALogP 1.89, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): COc1cccc(C#N)c1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NSRCQLLLAOVLQY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.37, ALogP 4.25, HBA 5, HBD 2, PSA 86.62, QED 0.58
Compound (SMILES): O=C(CNc1cc(Cl)cc(Cl)c1)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: UBXMXLKDIBLSPB-CQSZACIVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.32, ALogP 3.46, HBA 5, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]c(=O)n(-c4ccncc4)c3c2)c([N+](=O)[O-])c1
InChIKey: NQBQNFRHHLPLEM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.34, ALogP 3.24, HBA 7, HBD 2, PSA 129.64, QED 0.42
Compound (SMILES): N#CCCN1CC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
InChIKey: DPYLAAWAFUMTKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 2.95, HBA 6, HBD 1, PSA 86.32, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: GWFHQFQVQIXUKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant CA4 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 316.6 nM (pChEMBL 6.5)
Descriptors: MW 346.32, ALogP 0.83, HBA 5, HBD 2, PSA 134.84, QED 0.79
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2[C@H](O)CCN2c2nc(C)cc(C(F)(F)F)c2C#N)c1
InChIKey: YHMDHAMZFMNMTF-MSOLQXFVSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human full length DNA polymerase theta ATPase activity by ADP-Glo assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 418.42, ALogP 3.19, HBA 5, HBD 1, PSA 80.46, QED 0.83
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: UHGIVIFLYVOBQX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q27783
Assay: Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.53, ALogP 1.64, HBA 10, HBD 2, PSA 153.45, QED 0.51
Compound (SMILES): C[C@H](Nc1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(C#N)c1
InChIKey: OZYKCCAZNWJOIQ-AWEZNQCLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.4, ALogP 4.67, HBA 4, HBD 2, PSA 77.39, QED 0.57
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1Cc1ccccc1
InChIKey: UHGBQENCMLNFDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 105.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 389.46, ALogP 5.48, HBA 4, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): Cl.Oc1ccc(Br)cc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: BQOPQIDSZYUUOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 377.67, ALogP 4.52, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: BQKQINBATVGHIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 251.29, ALogP 2.34, HBA 3, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(F)ccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: HFMTXWDGXQHQEP-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 453.56, ALogP 4.85, HBA 6, HBD 1, PSA 67.59, QED 0.4
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1[C@@H](C)c1ccccc1
InChIKey: CDSXXBVEPLHKET-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 104.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 403.49, ALogP 6.05, HBA 4, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(C(F)(F)F)cc4)cc3c2n1-c1ccc(F)cc1
InChIKey: IOTNIAWLDREZPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.4, ALogP 6.71, HBA 3, HBD 0, PSA 30.71, QED 0.3
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: JTDDNPSOEAGHDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 2.38, HBA 7, HBD 0, PSA 73.66, QED 0.71
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccc(F)cc32)cc1
InChIKey: ZGAJUIGSHSAQMZ-QFIPXVFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at human FPR2 transfected in human HL-60 cells assessed as inhibition of WKYMVM-induced intracellular calcium mobilization preincubated for 10 mins followed by WKYMVM addition measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.46, ALogP 4.16, HBA 3, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): C[C@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CC#N
InChIKey: AIJDYIDNXVGOGC-MFKMUULPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 464.41, ALogP 2, HBA 10, HBD 1, PSA 143.38, QED 0.71
Compound (SMILES): Nc1ncc(-c2cnn(C3COC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: OBLCGNSTBZOGIQ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 367.45, ALogP 2.43, HBA 6, HBD 1, PSA 86.27, QED 0.9
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(C(C)=O)c3ccccc23)n1
InChIKey: VOSZYUQTMJDLIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 574.13, ALogP 5.38, HBA 9, HBD 1, PSA 78.76, QED 0.33
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H](C)CO)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: RBSFIASCXZWSQM-KGLIPLIRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.53, ALogP 2.15, HBA 7, HBD 3, PSA 125.85, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: YOLXRZGSQUXDCT-BPAOWUMVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1052.15
Compound (SMILES): CCNC(=O)Cc1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIKey: VDBXBFGDCXCBAX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC assessed as inhibition of IL-12-stimulated phosphorylation of STAT4 measured by immunoblotting method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 423.42, ALogP 3.09, HBA 5, HBD 3, PSA 96.01, QED 0.57
Compound (SMILES): O=c1[nH]c2ccccc2n2c(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIKey: VPOAUPYVFYLBKV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human PLA2G2A
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.29, ALogP 3.26, HBA 6, HBD 1, PSA 123.55, QED 0.45
Compound (SMILES): O=C(COc1ccc(Cl)cc1[N+](=O)[O-])NCC1CCN(Cc2ccccc2)CC1
InChIKey: JIGJRZZQZSNHLN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated with enzyme for 10 mins followed by substrate addition for 2 hrs by fluorometric analysis
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 417.89, ALogP 3.66, HBA 5, HBD 1, PSA 84.71, QED 0.52
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2ccc3ccccc3c2)cc1OC
InChIKey: NIOGNMQAKCQXTH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 392.5, ALogP 4.11, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(Cc2ccco2)C1
InChIKey: LTOAWFRZXVPHAJ-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as inhibition of relaxin-3 stimulated ERK1/2 phosphorylation preincubated for 15 mins followed by relaxin-3 addition for 5 mins
Measurement: IC50 = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 462.89, ALogP 4.64, HBA 6, HBD 1, PSA 101.47, QED 0.45
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1
InChIKey: WFEBALYYDASKIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Inverse agonist activity at GAL4-tagged mouse PPARgamma LBD expressed in CHO cells measured after 6 hrs by firefly luciferase reporter assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 421.84, ALogP 5.87, HBA 5, HBD 1, PSA 98.27, QED 0.32
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1C(=O)c1sc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
InChIKey: BKXCJIBPKAKACH-IYBDPMFKSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.61, ALogP 3.62, HBA 7, HBD 2, PSA 77.73, QED 0.77
Compound (SMILES): CCN1C(=O)COc2c(CN3CCN(C(C)=O)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: YKSDGHNGKNMUGI-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by HTRF analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 552.58, ALogP 3.58, HBA 8, HBD 1, PSA 100.13, QED 0.48
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccccc1
InChIKey: BHVCUITYGHCEFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 278.36, ALogP 3.3, HBA 2, HBD 3, PSA 48.05, QED 0.67
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FLSRTVQCOHVCTN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 338.48, ALogP 1.63, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: VMGKIGSBMUAARS-MBIQTBDCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide from mouse A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 590.59, ALogP 1.9, HBA 10, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2F)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: AMLAWNFGPZNOOW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta (unknown origin) incubated for 60 mins by ATP-Glo luminescent assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 513.62, ALogP 5.24, HBA 4, HBD 3, PSA 90.12, QED 0.3
Compound (SMILES): CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1
InChIKey: HHJIZLMOCIYWJF-HNNXBMFYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.49, ALogP 3.97, HBA 5, HBD 1, PSA 75.94, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc(N(C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: GPBKKOPWLZRWHJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]-dexamethasone from rat glucocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.44, ALogP 4.04, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): O=S1(=O)N=C(NCc2ccc(OC(F)(F)F)cc2)Nc2ccc(Br)cc21
InChIKey: BFYZZSASBSVBIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 450.24, ALogP 3.61, HBA 5, HBD 2, PSA 79.79, QED 0.75
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: NYJMVCWYBMPHTD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR3 (436 to 806 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 433.51, ALogP 3.59, HBA 6, HBD 2, PSA 88.29, QED 0.46
Compound (SMILES): CCCC[C@]1(CO)NC[C@@H](O)[C@@H]1O
InChIKey: WFWDQINWGQVJDA-HRDYMLBCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha glucosidase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 189.25, ALogP -0.77, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)B(O)O
InChIKey: IARHEIAXMNRIFP-HNNXBMFYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 9565 nM (pChEMBL 5.019999980926514)
Descriptors: MW 283.14
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(C(=N)N)cc3)c2)CC1
InChIKey: PZUMYGZUFLLTBN-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 646.82, ALogP 2.9, HBA 6, HBD 7, PSA 207.35, QED 0.13
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCn3cnc4ccccc43)CC2)cc1
InChIKey: CQYZWWNFYPIWGY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 320.44, ALogP 3.25, HBA 4, HBD 0, PSA 24.3, QED 0.72
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C
InChIKey: FHRKRGDHMCCDEO-LLVKDONJSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to His6/FLAG-tagged SMARCA4 (unknown origin) by isothermal titration calorimetric assay
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): O=C(OCc1ccccc1)N1CCCCC1c1cccc(N2CCN(CCCO)CC2)c1
InChIKey: XAOGFGMCKFYYEE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 437.58, ALogP 4.05, HBA 5, HBD 1, PSA 56.25, QED 0.71
Compound (SMILES): CNCc1c(Cl)cccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: QODCCOQDROIBJO-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of human recombinant TPO (1 to 839 residues) expressed in baculovirus-infected insect cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 334.83, ALogP 2.81, HBA 4, HBD 3, PSA 65.61, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC2(CCN(C)CC2)CC1
InChIKey: AUDROAFVYMEAJS-OQUNMALSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 585.11, ALogP 3.22, HBA 10, HBD 3, PSA 121.31, QED 0.42
Compound (SMILES): Cc1c(/C=C/C2=CC(/C=C/c3cnn(-c4ccccc4)c3C)=[O+][B-](F)(F)O2)cnn1-c1ccccc1
InChIKey: DDFFGVTUEQJYQK-WXUKJITCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta (1 to 40) aggregates measured by fluorescence assay
Measurement: Kd = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 484.32
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(Br)c3)ccc21
InChIKey: VPQPYKVLRGMPMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 423.29, ALogP 2.72, HBA 5, HBD 2, PSA 107.08, QED 0.63
Compound (SMILES): Nc1nc(Oc2ccc(NC(=O)N[C@@H](CC(=O)c3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1
InChIKey: MPEMLIMSVBCELK-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity JAK2 JH1 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 34240 nM (pChEMBL 4.460000038146973)
Descriptors: MW 460.45, ALogP 3.18, HBA 7, HBD 5, PSA 172.32, QED 0.25
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(-c4ccc(F)cc4)cc13)CC2
InChIKey: SARRTHAKOFJRJD-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 330.37, ALogP 4.11, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): CC(C)c1cnc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: KJOROGDGEGQERG-YSHIBNCASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.58, ALogP 3.16, HBA 9, HBD 3, PSA 110.53, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc3ncc4nc(C)n(-c5ccc(F)cc5)c4c3c2)cc1
InChIKey: FNQNEYRWYZWPEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.43, ALogP 5.7, HBA 4, HBD 0, PSA 39.94, QED 0.4
Compound (SMILES): Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(Cl)c1
InChIKey: FUPFZSXLRZEBDW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at mGlu3 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.9, ALogP 4.82, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): Cc1cc(-c2cccc(S(N)(=O)=O)c2)ccc1-c1c(-c2ccncc2)n[nH]c1C
InChIKey: DWSADSSMZPDBSA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 404.5, ALogP 4.07, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2cccc(O)c2)o1
InChIKey: DEFUQEYGXTTXJH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HS2 using [3H]-E2 as substrate in presence of NAD+ measured after 10 mins by HPLC method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.35, ALogP 4.24, HBA 3, HBD 1, PSA 53.68, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: VIXASABXXQAZHN-DMYQYOQPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R assessed as increase in ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 3265.68
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): COc1ccc(OCc2nn3c(-c4ccc(Br)cc4)nnc3s2)cc1
InChIKey: MBHOTGNJINNDPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome in presence of NADPH measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 417.29, ALogP 4.2, HBA 7, HBD 0, PSA 61.54, QED 0.49
Compound (SMILES): C[C@H]1CC[C@@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1
InChIKey: BBUVDDPUURMFOX-MAEOIBBWSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.57, ALogP 3.75, HBA 8, HBD 2, PSA 109.06, QED 0.47
Compound (SMILES): COc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: YQSNGENSKDWUNV-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 440.55, ALogP 4.5, HBA 5, HBD 2, PSA 84.41, QED 0.33
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(O)c3)ccc21
InChIKey: FXTSYVWTYWOYBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 346.37, ALogP 1.18, HBA 6, HBD 3, PSA 127.31, QED 0.66
Compound (SMILES): C[C@H](CN)Oc1ccc2ncc(-c3cc4ccccc4o3)n2n1
InChIKey: CMDIADSAZCFCCT-LLVKDONJSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 in human A549 cells assessed as downregulation of eIF4E phosphorylation level incubated for 2 hrs by Western blotting analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.34, ALogP 2.87, HBA 6, HBD 1, PSA 78.58, QED 0.63
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: GAMHYLRQXHJKEU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR3 (436 to 806 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 348.41, ALogP 3.76, HBA 4, HBD 2, PSA 75.82, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: LDWMKDFWGODMEQ-UJARKJSPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 1998 nM (pChEMBL 5.699999809265137)
Descriptors: MW 995.1, ALogP -0.77, HBA 13, HBD 10, PSA 382.15, QED 0.04
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(NCc4ccncc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: LHJJUWPFTJRQBD-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-xL (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 731.62, ALogP 7.83, HBA 10, HBD 2, PSA 158.35, QED 0.1
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3[C@H](C1)C2
InChIKey: VPHLBLQNXMWQOL-XZOQPEGZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 240 sec by Ellman's method
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 670.18, ALogP 8.18, HBA 5, HBD 3, PSA 95.59, QED 0.16
Compound (SMILES): O=C1NC(N2CCOCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: DHUALHRRYFDDKC-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 301.3, ALogP 0.57, HBA 6, HBD 1, PSA 72.39, QED 0.77
Compound (SMILES): Cc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1.Cl
InChIKey: UAMGBBJUUQZBNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 280.35, ALogP 3.85, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(F)c1F
InChIKey: UURKAWJUJKCQFN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 426.45, ALogP 4.04, HBA 4, HBD 2, PSA 101.73, QED 0.51
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(Cl)ccc3-c3ccnn3C)o2)cc1OC
InChIKey: CSHDCPRMVAQULX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G protein-regulated inwardly rectifying potassium channels (GIRKs) assessed as inhibition of L-AP4-induced response measured by thallium flux assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.83, ALogP 4.47, HBA 7, HBD 0, PSA 75.2, QED 0.49
Compound (SMILES): C[C@H](F)Cn1ccc2nc(Nc3cnn(C4CC5(C4)CN(C)C5)c3)nc(NC3(C)CC3)c2c1=O
InChIKey: SZCLPNYLGLGFBB-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 466.57, ALogP 3.32, HBA 9, HBD 2, PSA 92.9, QED 0.55
Compound (SMILES): COc1ccc2ncc(F)c(/C=C\CN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: YOYJNWLSAZAWII-YYMZATOTSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 487.62, ALogP 4.32, HBA 7, HBD 1, PSA 65.9, QED 0.45