lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: RODNKXOMRPTUKZ-DRYZDSLUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 497.34, ALogP 1.31, HBA 8, HBD 4, PSA 116.32, QED 0.35
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccc(F)cc3C2)c1)N1Cc2ccc(F)cc2C1
InChIKey: VCJMLPLFLKLIBO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 420.42, ALogP 3.98, HBA 3, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): CC1CC(C)Oc2ccnc3[nH]c(=O)n(c23)-c2cccc(n2)O1
InChIKey: ZDINNWICAGKAOR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 312.33, ALogP 2.05, HBA 6, HBD 1, PSA 82.03, QED 0.69
Compound (SMILES): COc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccccc4C3)c1)C2
InChIKey: VTCYWRXCWTWXKD-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.46, ALogP 3.71, HBA 4, HBD 1, PSA 70.08, QED 0.71
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4c(F)cccc4F)c3c2)[nH]n1)NO
InChIKey: LYYOHGCLJGVKGA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 482.49, ALogP 4.15, HBA 6, HBD 4, PSA 124.93, QED 0.15
Compound (SMILES): CC1CCCOc2cccc(n2)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: VVYRMBWTKGWEFU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 312.33, ALogP 2.05, HBA 6, HBD 1, PSA 82.03, QED 0.69
Compound (SMILES): CC(C)c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1
InChIKey: SONRLQYCJFOGIK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90beta (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.36, ALogP 3.67, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(C(=O)NO)cc3F)c2n1
InChIKey: CIWPRFJDZRJYLV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 335.73, ALogP 1.97, HBA 6, HBD 3, PSA 106.06, QED 0.39
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4OP(=O)(O)/C=C/[C@H]3O2)c(=O)[nH]1
InChIKey: CVVJYLCUZPVMDF-ASRWSEBTSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R71H/G230A/R293Q mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 638.43, ALogP 0.3, HBA 17, HBD 5, PSA 279.96, QED 0.18
Compound (SMILES): CC1(C)C2CNCC1CN(c1nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]1)C2
InChIKey: SYNSJHGPIFWRKS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 449.51, ALogP 3.6, HBA 7, HBD 2, PSA 82.62, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2/C=C/P(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: ZIOCJHIXZMBONN-IHHFMVCUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R71H/G230A/R293Q mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 640.42, ALogP 0.95, HBA 17, HBD 4, PSA 259.99, QED 0.22
Compound (SMILES): CNCCN1CCC(NC(=O)c2ccc3c(Nc4ccc(CN)cc4)ncnc3c2)C1
InChIKey: RMIWGHBRLVZTBB-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Displacement of 3H-SAM from human PRMT4 in presence of substrate by SPA assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 419.53, ALogP 1.86, HBA 7, HBD 4, PSA 108.2, QED 0.44
Compound (SMILES): CN1CCCCOc2ccnc3[nH]c(=O)n(c23)-c2cc1ccc2Cl
InChIKey: HROZDVMZVQYSLV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.8, ALogP 2.98, HBA 5, HBD 1, PSA 63.15, QED 0.68
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1)N1Cc2ccc(F)cc2C1
InChIKey: HTHIOAHCGOEHAJ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 48480 nM (pChEMBL 4.309999942779541)
Descriptors: MW 402.43, ALogP 3.84, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ccccn3)n21
InChIKey: LRCINOGPJFNNCP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 495.52, ALogP 3.52, HBA 7, HBD 1, PSA 109.66, QED 0.41
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1)N1Cc2cccc(Br)c2C1
InChIKey: MOLQSAOEUWPBLG-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 463.33, ALogP 4.47, HBA 3, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): NC[C@H]1O[C@@H](n2cnc3c(N[C@H](C4CCC4)C4CC4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: YJJHRSQOTKJPTJ-RSUGUSAISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 500.34, ALogP 1, HBA 9, HBD 4, PSA 131.34, QED 0.34
Compound (SMILES): COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@@H]3C(N)=O)cc1C
InChIKey: AWESPXQYXBDTJE-QFIPXVFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype human recombinant IDH1 R132H mutant heterodimer in presence of alpha-ketoglutarate and NADPH by fluorescence based biochemical assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 544.59, ALogP 3.5, HBA 6, HBD 3, PSA 135.34, QED 0.33
Compound (SMILES): COc1ccc([C@@H]2N[C@@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c2[nH]c2ccccc32)cc1
InChIKey: VANLGFBKDJSWFQ-RPWUZVMVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 470.53, ALogP 3.22, HBA 5, HBD 5, PSA 115.48, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C3CC3)N2)cc1
InChIKey: OFJFTKCOTYLIRE-UXHICEINSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 404.47, ALogP 2.57, HBA 4, HBD 5, PSA 106.25, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)c(OC)c4)n3)cc1)CC2
InChIKey: CYZBXCTWMRRGSN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.61, ALogP 3.97, HBA 10, HBD 0, PSA 92.99, QED 0.3
Compound (SMILES): C[C@@H]1/C=C/CC/C=C/C(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIKey: PSAJCYLXNSDJCJ-NXQCLTBJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Binding affinity to human FKBP12.6 expressed in Escherichia coli BL21 DE3 Gold assessed as dissociation constant incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 675.86, ALogP 3.4, HBA 10, HBD 4, PSA 170.9, QED 0.2
Compound (SMILES): NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(Br)cn5)CC4)c3)nc12
InChIKey: AJCFYLHZMCTQJH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 563.42, ALogP 3.18, HBA 7, HBD 4, PSA 158.99, QED 0.28
Compound (SMILES): O=C(COc1ccc(N2C(=O)CSC2c2ccccc2)cc1)Nc1ccc(Cl)cc1
InChIKey: JMBWMVRPWYLUQO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 36490 nM (pChEMBL 4.440000057220459)
Descriptors: MW 438.94, ALogP 5.14, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CCC(=O)N(c1ccc(C)cc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LZLRYJKMKKSIRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 429.59, ALogP 3.09, HBA 4, HBD 1, PSA 83.71, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)c3c(F)c(F)c(F)c(F)c3F)c3ccccc3)CC2)cc1
InChIKey: HNQGAZGWTZVETD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 553.55, ALogP 4.38, HBA 4, HBD 1, PSA 83.71, QED 0.27
Compound (SMILES): O=C(O)C1CC2(C1)CC(C(=O)N1Cc3cccnc3Nc3ccccc31)C2
InChIKey: DQEKQIMBUUOBKX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: R132H IDH1 Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation. The IC50 values of the exemplified compounds are included in the tables above in Examples section.Using the above biological assay, all compounds in the examples have IC50 of about 1 nM to about 40,000 nM, or more specifically, about 1 nM to about 20,000 nM, or even more specifically, about 5 nM to about 15,000 nM, or even more specifically, about 5 nM to about 10,000 nM, or even more specifically, about 5 nM to about 5,000 nM, or still more specifically, about 5 nM to about 1,000 nM. Such a result is indicative of the intrinsic activity of the compounds in use as an inhibitor of a mutant IDH1 enzyme. Specific IC50 activity data for the exemplified compounds disclosed herein is provided in the following table.
Measurement: IC50 = 39390 nM (pChEMBL 4.409999847412109)
Descriptors: MW 363.42, ALogP 3.56, HBA 4, HBD 2, PSA 82.53, QED 0.85
Compound (SMILES): Cc1nn2c(-c3ccccc3)ccnc2c1C(N)=O
InChIKey: OLQUFLGKEIZSHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full-length PIM1 expressed in baculovirus infected Sf9 cells using S6K as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 252.28, ALogP 1.8, HBA 4, HBD 1, PSA 73.28, QED 0.76
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4ccncc4)cc3n2)cnc1OC
InChIKey: XDMHYCMFWUAUQG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(F)cc5)n4)cc3n2)cnc1OC
InChIKey: SYVUEQOTMUIKNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 499.51, ALogP 4.02, HBA 9, HBD 2, PSA 115.56, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccc(F)cc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: TWRVLKJTPQMDKY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 546.64, ALogP 4.78, HBA 5, HBD 3, PSA 103.53, QED 0.35
Compound (SMILES): CCC(Oc1cc(F)ccc1OC)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZKZMECIDSBGYIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 4752 nM (pChEMBL 5.320000171661377)
Descriptors: MW 376.44, ALogP 1.88, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: VWUDZSUNDZMQRH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 1950.1 nM (pChEMBL 5.710000038146973)
Descriptors: MW 652.72, ALogP 2.81, HBA 11, HBD 5, PSA 188.96, QED 0.17
Compound (SMILES): CCCNNC(=O)CCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1.Cl
InChIKey: WAUXIVPOZQWTTD-LPHFBENJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.65, ALogP 1.16, HBA 6, HBD 6, PSA 145.58, QED 0.15
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccc(-c3ccccn3)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: PTYKCMYOCGOEMO-IZZNHLLZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 576.67, ALogP 5.28, HBA 7, HBD 2, PSA 102.02, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(-c4nc(-c5nnc(-c6ccncc6)o5)c[nH]4)cc3)no2)cc1
InChIKey: LAORWOWJOOSWME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) incubated for 40 mins by Kinase Glo Max reagent based luminescence analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.46, ALogP 4.91, HBA 9, HBD 1, PSA 128.64, QED 0.37
Compound (SMILES): Cc1nn2c(-c3ccc(Cl)cc3)ccnc2c1/C(N)=N/O
InChIKey: PPMGWZOVBXDTHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full-length PIM1 expressed in baculovirus infected Sf9 cells using S6K as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 301.74, ALogP 2.45, HBA 5, HBD 2, PSA 88.8, QED 0.33
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AIKJBINJGKQOJL-UHFFFAOYSA-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 incubated for 1 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 653.74, ALogP 4.54, HBA 10, HBD 5, PSA 185.72, QED 0.1
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4CCOC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: JSJKTFWURLJSPZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 211.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 709.81, ALogP 4.7, HBA 11, HBD 5, PSA 194.95, QED 0.09
Compound (SMILES): CC(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: BJALGJWVBDCWDU-SFHVURJKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 465.53, ALogP 1.9, HBA 8, HBD 2, PSA 95.51, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCCCC2)c1
InChIKey: MMQJRSFNGXRXDY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 594.68, ALogP 6.81, HBA 4, HBD 3, PSA 94.3, QED 0.25
Compound (SMILES): COc1cc(Cl)c2c(=O)cc(-c3ccc(CC(C)C)cc3)oc2c1
InChIKey: NBGXPWAMTHPRIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 342.82, ALogP 5.32, HBA 3, HBD 0, PSA 39.44, QED 0.64
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIKey: WXFLQFIBRMMMMK-VULFUBBASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 491.53, ALogP 3.34, HBA 8, HBD 3, PSA 148.9, QED 0.25
Compound (SMILES): CC(C)Oc1ccc(-c2cc(=O)c3c(O)cc(Cl)cc3o2)cc1
InChIKey: XGKWZYSQOARQHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 330.77, ALogP 4.61, HBA 4, HBD 1, PSA 59.67, QED 0.76
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ccc21
InChIKey: UVHXIROGFVWRCW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 411.5, ALogP 5.43, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): Nc1nonc1-c1nc2cccc(F)c2n1Cc1ccc(C(F)(F)F)nn1
InChIKey: QGNWGIDBZZYOHK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R1P5
Assay: Inhibition of mouse KCNK13 transfected in HEK293 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 379.28, ALogP 2.66, HBA 8, HBD 1, PSA 108.54, QED 0.55
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccnc4)cc3n2)cnc1OC
InChIKey: PRMGBZXKGUBORE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 5.79 nM (pChEMBL 8.239999771118164)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2cccnc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: LUILVQGAFGGMCT-LEWJYISDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 500.57, ALogP 3.61, HBA 7, HBD 2, PSA 102.02, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4COC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: QJHPOVYSWWNXFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.62, ALogP 3.63, HBA 10, HBD 4, PSA 165.85, QED 0.23
Compound (SMILES): Cn1c(CNc2cccc3ccccc23)nc2cc(C(=O)NO)ccc21
InChIKey: GSQFVPXFDMKNNT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 346.39, ALogP 3.46, HBA 5, HBD 3, PSA 79.18, QED 0.39
Compound (SMILES): CN1CC(Oc2nc3ccccc3n2-c2ccccc2)C1
InChIKey: GXNQCMBLKZQYCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 279.34, ALogP 2.72, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ncccc2N1
InChIKey: BNPIJURFJUPZGS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST-tagged GSK3beta (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 294.27, ALogP 2.63, HBA 4, HBD 2, PSA 100.92, QED 0.53
Compound (SMILES): [O-][S+](Cc1cccnc1)c1nnc(-c2ccc(Br)cc2)o1
InChIKey: HABXFULFAHHKNN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.22, ALogP 3.2, HBA 5, HBD 0, PSA 74.87, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: AEAITLIXXRWGSA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 641.81, ALogP 4.86, HBA 7, HBD 3, PSA 116, QED 0.26
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccccc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: GKEJFCRKDSLTFV-FCHUYYIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 499.58, ALogP 4.21, HBA 6, HBD 2, PSA 89.13, QED 0.43
Compound (SMILES): CCC(Oc1cc(C(F)(F)F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: RIBIRLVPYUBCRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 8273 nM (pChEMBL 5.079999923706055)
Descriptors: MW 414.41, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): OCCN1CCC(C2CCN(c3nc(NCc4ccc(F)c(Cl)c4)c4ncn(CC5CC5)c4n3)CC2)CC1
InChIKey: LFXYFFIMEFNDHC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 542.1, ALogP 4.56, HBA 8, HBD 2, PSA 82.34, QED 0.41
Compound (SMILES): CC(C)Oc1nc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn([C@H]2C[C@H]2C)c1=O
InChIKey: WWRZTDGAFIEXSG-BKNRCBBVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-1beta production preincubated with compound for 1 hr followed by R848 stimulation and measured after 4 hrs by MSD assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 463.54, ALogP 3.49, HBA 8, HBD 1, PSA 100.27, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1cccc2c1OC(C)(C)C(=O)N2
InChIKey: BYXPGJRXODOLOR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by Ambit kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 573.1, ALogP 7.63, HBA 6, HBD 4, PSA 109.31, QED 0.2
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(OC)cc(Cl)cc3o2)cc1
InChIKey: NWEOPIWHGDPJQY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 7392 nM (pChEMBL 5.130000114440918)
Descriptors: MW 340.76, ALogP 4.13, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): COc1ccc(-c2ccnc3c(C#N)c(C)nn23)cc1
InChIKey: KPMRLHDJUKOVLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full-length PIM1 expressed in baculovirus infected Sf9 cells using S6K as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 264.29, ALogP 2.58, HBA 5, HBD 0, PSA 63.21, QED 0.71
Compound (SMILES): CCCNNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1.Cl
InChIKey: PRSKDCSUHRSOQY-LPZNKSAJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 0.48, HBA 5, HBD 5, PSA 116.48, QED 0.29
Compound (SMILES): C=CCN1C[C@H](OCc2cccnc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: RKNWXFDIXVCLNO-FCHUYYIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 471.57, ALogP 3.58, HBA 6, HBD 1, PSA 72.92, QED 0.45
Compound (SMILES): CCC(Oc1cc(F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: YGKRVQCZWFVTEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 3039 nM (pChEMBL 5.519999980926514)
Descriptors: MW 364.4, ALogP 2.01, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4cc(C(=O)N5CC6(COC6)C5)cnc43)cc2OC)cn1
InChIKey: GGMUAMIMZXIUOT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R phosphorylation in CSF1-stimulated HEK293 cells by fluorescence based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 501.54, ALogP 2.94, HBA 9, HBD 0, PSA 100.83, QED 0.36
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](Oc1nc3ccccc3n1-c1ccccc1)C2
InChIKey: PULJCGFLKSMODH-PIIMJCKOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 333.44, ALogP 4.03, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): C=CCOc1ccc(-c2cc(=O)c3c(OC)cc(Cl)cc3o2)cc1
InChIKey: UCGGWKGGQIPXHA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 3156 nM (pChEMBL 5.5)
Descriptors: MW 342.78, ALogP 4.69, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): NC[C@H]1CCN(c2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIKey: DNXJVCZBTFVYFU-MRXNPFEDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.49, ALogP 2.31, HBA 7, HBD 1, PSA 80.4, QED 0.73
Compound (SMILES): COc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1
InChIKey: VDXGLZJPQRGNLY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant GST-tagged-ALK2 (147 to 509 residues) using Casein as substrate in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 321.34, ALogP 3.07, HBA 7, HBD 0, PSA 78.34, QED 0.58
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1
InChIKey: KBLSYBIYCHLVHP-ARDTVSTASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 476.51, ALogP 4.81, HBA 7, HBD 1, PSA 109.41, QED 0.38
Compound (SMILES): c1cnc2c(NC[C@H]3CCCNC3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: LCMVLFWIBUQNAX-KRWDZBQOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.52, ALogP 2.94, HBA 7, HBD 2, PSA 75.2, QED 0.68
Compound (SMILES): Cc1nc(-c2c(C)nn3c(-c4ccc(Cl)cc4)ccnc23)no1
InChIKey: LFTSGFILTZXQSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full-length PIM1 expressed in baculovirus infected Sf9 cells using S6K as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 325.76, ALogP 3.72, HBA 6, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): CC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: OWRAOAOTYDAVKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 5759 nM (pChEMBL 5.239999771118164)
Descriptors: MW 450.39, ALogP 3.38, HBA 7, HBD 1, PSA 80.4, QED 0.72
Compound (SMILES): OC1CNC[C@H](CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIKey: SKKMQBFXQOVVIQ-VTBWFHPJSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 420.52, ALogP 1.91, HBA 8, HBD 3, PSA 95.43, QED 0.58
Compound (SMILES): CCCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: NZJUYULZIBPYPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 501.46, ALogP 5.98, HBA 7, HBD 1, PSA 66.41, QED 0.39
Compound (SMILES): CC(C)Cc1ccc(-c2cc(=O)c3c(O)cc(Cl)cc3o2)cc1
InChIKey: VJPTXDSDPNWVIX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.8, ALogP 5.02, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CCOc1nn(-c2ccccc2)c(NC(=O)NC2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIKey: SQGLEZDWHPDRDX-AJZOCDQUSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.56, ALogP 4.09, HBA 6, HBD 2, PSA 80.65, QED 0.46
Compound (SMILES): CN1CCC(Oc2nc3ccccc3n2-c2ccccc2)C1
InChIKey: ITDUNAGUAFBFRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 293.37, ALogP 3.11, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C=CC(=O)Nc1ccc(Cl)cc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: DXENKFXNWGCCGG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 563.1, ALogP 5.29, HBA 5, HBD 3, PSA 103.53, QED 0.32
Compound (SMILES): Nc1nonc1-c1nc2c(F)ccc(F)c2n1Cc1cccnn1
InChIKey: SEUBVELKWLDWJG-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R1P5
Assay: Inhibition of mouse KCNK13 transfected in HEK293 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 329.27, ALogP 1.78, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(F)cc3NC(=O)/C=C/CN(C)C)cc(N(C)C3CCOCC3)c2C)c(=O)[nH]1
InChIKey: ATNAOKUIYWXNGZ-BQYQJAHWSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 603.74, ALogP 4.71, HBA 6, HBD 3, PSA 106.77, QED 0.29
Compound (SMILES): CC1(C)CC=C(c2ccc(N3CCOCC3)cc2)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: MPPLZMDKEVGBGV-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 482.58, ALogP 5.59, HBA 4, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): Cn1c([C@@H](Cc2ccccc2)NCc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: SOUVSAISQJMEHD-OAQYLSRUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 400.48, ALogP 3.77, HBA 5, HBD 3, PSA 79.18, QED 0.33
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RNLCBFBVMYAPNZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.65, ALogP 3.83, HBA 10, HBD 4, PSA 159.86, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(NC2CCOCC2)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1
InChIKey: MGGPEICFYAGHKB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 582.62, ALogP 5.63, HBA 5, HBD 4, PSA 112.32, QED 0.26
Compound (SMILES): CC(C)Oc1nc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn([C@@H]2C[C@@H]2F)c1=O
InChIKey: YRZABOXBJPGNGN-NISCGVPASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-1beta production preincubated with compound for 1 hr followed by R848 stimulation and measured after 4 hrs by MSD assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 467.5, ALogP 3.19, HBA 8, HBD 1, PSA 100.27, QED 0.6
Compound (SMILES): FC1(F)CNCC(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIKey: ZJHWIFJXZQBDAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 440.5, ALogP 3.19, HBA 7, HBD 2, PSA 75.2, QED 0.63
Compound (SMILES): CCn1c(-c2cc(C(=O)O)[nH]n2)cc2ccccc21
InChIKey: USKUPKSRFVRJNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 255.28, ALogP 2.75, HBA 3, HBD 2, PSA 70.91, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(N/N=C/c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(C)cc2)cc1
InChIKey: MUKNUMQAOJEOLY-LQKURTRISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 503.58, ALogP 4.12, HBA 8, HBD 2, PSA 128.67, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: PCEDTTMLXHLGED-SFHVURJKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 500.6, ALogP 2.37, HBA 8, HBD 2, PSA 109.34, QED 0.53
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(OC)cc1
InChIKey: GOXWOVHOLBXLHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 401.44, ALogP 2.37, HBA 7, HBD 1, PSA 113.51, QED 0.63
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: KBEFNSZNIZPDAI-CALHZMJBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 580.67, ALogP 5.78, HBA 7, HBD 2, PSA 125.1, QED 0.23
Compound (SMILES): CNC[C@@H]1CCN(c2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIKey: AJFFAVWNHHUGCX-KRWDZBQOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 404.52, ALogP 2.57, HBA 7, HBD 1, PSA 66.41, QED 0.7
Compound (SMILES): CC(Oc1cc(F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: KYTWKFPFQDRWHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 350.37, ALogP 1.62, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CC(Oc1cc(F)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: SVZPIQVLXWJEGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 1544 nM (pChEMBL 5.809999942779541)
Descriptors: MW 366.83, ALogP 2.14, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): CN1CC(OC(=O)N(c2ccccc2)c2ccccc2)C1
InChIKey: ZYXUEFQHTPCDNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 282.34, ALogP 3.28, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(Br)cc3)CCC(=O)N12
InChIKey: XXPDBCOMEKQMAR-GFNGZDJJSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate by FITC staining based assay
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 577.52, ALogP 5.13, HBA 3, HBD 1, PSA 72.96, QED 0.44
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: KFOYZMZJCMAUGA-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at recombinant human RAR-gamma expressed in mammalian cells by luciferase reporter gene based transactivation assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 413.47, ALogP 5.55, HBA 3, HBD 2, PSA 75.63, QED 0.59