lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)n4c(=O)c(-c5ccccc5)c(C)n4C)cc3F)cccc2cc1OC
InChIKey: GPWFRSVHKBGUBV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 582.63, ALogP 7.07, HBA 7, HBD 2, PSA 103.59, QED 0.2
Compound (SMILES): C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccccc4NC(=O)C=C)nc32)cc1
InChIKey: WPSQITLDKMIIOJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 605.66, ALogP 5.63, HBA 8, HBD 3, PSA 138.02, QED 0.19
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OTVBXAWBCYIDNS-KFVILGJFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1191.41
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCC4CCCCC4)cc3F)ncnc2cc1OC
InChIKey: ZPFGHSBGKQIRIO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 142.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 509.58, ALogP 6.01, HBA 6, HBD 3, PSA 114.47, QED 0.33
Compound (SMILES): OCCN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(F)c(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cn1
InChIKey: FAUVGWZEHNGPFI-VXKWHMMOSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 527.61, ALogP 3.22, HBA 10, HBD 2, PSA 106.43, QED 0.37
Compound (SMILES): CC(C)N(C)C(=O)c1cnc2nc1Nc1ccc(C#N)c(c1)OC/C=C\CN2
InChIKey: GVFZDWSYRPXQDB-PLNGDYQASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 378.44, ALogP 2.93, HBA 7, HBD 2, PSA 103.17, QED 0.77
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C1CCCC1)C(C)(C)C)N(C#N)Cc1ccc(Cl)cc1
InChIKey: KNFARXVTOTYHMG-IZZNHLLZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 552.12, ALogP 4.45, HBA 5, HBD 2, PSA 105.54, QED 0.26
Compound (SMILES): Nc1nc(-c2ccco2)nc2c1nc(-c1ccco1)n2[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: JFKRMUAVFJYHNX-KGBXAXFASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 369.34, ALogP 1.18, HBA 10, HBD 3, PSA 145.59, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: JZNULZCLKROVLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 103.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 344.35, ALogP 1.69, HBA 5, HBD 2, PSA 119.47, QED 0.75
Compound (SMILES): CCOc1ncc2cc(-c3ccc4c(c3)N3CCCC3CO4)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: LLNOSMJAMABNMK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.51, ALogP 4.81, HBA 8, HBD 0, PSA 78.71, QED 0.37
Compound (SMILES): Cl.O=C(CCc1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MNPXBUYCRCAADV-HBILRMSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 90.21 nM (pChEMBL 7.039999961853027)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): CO[C@]1(C(=O)N[C@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: GBLBJPZSROAGMF-KFDHSVMUSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Biochemical Activity Assay: In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) was incubated in a total of 12.5 μL of buffer (100 mM HEPES pH 7.5, 0.015% BriJ 35, 10 mM MgCl2, 1 mM DTT) with 1 μM CSKtide (FITC-AHA-KKKKD DIYFFFG-NH2) and 25 μM ATP at 25° C. for 120 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 μL of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij 35.35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate was then read on a Caliper EZReader 2 (protocol settings: −1.7 psi, upstream voltage −500, downstream voltage −3000, post sample sip 35s). Data was normalized to 0% and 100% inhibition controls and the IC50 calculated using a 4-parameter fit in the CORE LIMS.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 533.61, ALogP 4.2, HBA 9, HBD 3, PSA 135.53, QED 0.31
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: GZBHUQSKGLDPFR-LVBUJRILSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using ARO substrate/NADP+ mixture by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1156.32
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(/C=C/C(=O)OC)cc3)nc3ccccc3c2[nH]1
InChIKey: RRAWJMGEFWTBKL-SAPNQHFASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 442.56, ALogP 6.72, HBA 5, HBD 2, PSA 79.9, QED 0.22
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: HTNHXOPIEJQITI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in doxycycline induced Flp-In-T-REx-293 cells transfected with GalphaI preincubated for 15 mins in presence of IBMX followed by forskolin stimulation for 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 257.33, ALogP 2.82, HBA 2, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4ccc(/C=C5\SC(=O)NC5=O)nn34)cc2)CC1
InChIKey: UMMNIAUFUJLWSP-PDGQHHTCSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.5, ALogP 2.47, HBA 8, HBD 1, PSA 82.84, QED 0.65
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)ccc1F
InChIKey: QPDPAWXTOAVKLC-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of full length EPHA2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 429.48, ALogP 3.13, HBA 7, HBD 3, PSA 105.24, QED 0.57
Compound (SMILES): CNc1nc(-c2ccc(I)cc2)nc2ccccc12.Cl
InChIKey: KROHYNBXFMQEIN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 50 mins by EROD assay
Measurement: IC50 = 826.75 nM (pChEMBL 6.079999923706055)
Descriptors: MW 361.19, ALogP 3.94, HBA 3, HBD 1, PSA 37.81, QED 0.7
Compound (SMILES): FC[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: LMPMIUFHDQUNNG-BXWFABGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential incubated for 7 to 10 mins by automated patch clamp method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 426.92, ALogP 5.11, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C/CN2
InChIKey: OUOIQYPGNJQHIR-ONEGZZNKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.41, ALogP 2.3, HBA 7, HBD 4, PSA 114.19, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CC(C)(C)C(=O)O)C2)c(OC(F)F)n1
InChIKey: VHNLQFGFTLVHOM-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P61793
Assay: In-vivo antagonist activity at LPAR1 in po dosed BALB/c mouse assessed as inhibition of LPA-induced vascular leakage in skin by measuring extravasation of evans blue measured after 16 hrs
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.55, ALogP 4.33, HBA 5, HBD 2, PSA 108.83, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1
InChIKey: AIBZOXIWLFUJES-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 455.52, ALogP 2.41, HBA 8, HBD 3, PSA 159.06, QED 0.38
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)CCNC(=O)/C=C/c3cccnc3)cc2)n1
InChIKey: SFRNVAHAKLYGTH-UENHJXRBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 543.63, ALogP 4.18, HBA 8, HBD 3, PSA 138.44, QED 0.31
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(O[C@H]5C[C@H](Oc6cc(N7C8CCC7CN(c7cc(-c9ccccc9O)nnc7N)C8)ccn6)C5)CC4)CC3)no2)C(C)C)cc1
InChIKey: QQVCUSPUMMUFTD-JBVRKRIASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1121.42
Compound (SMILES): COC(=O)c1c(OCc2ccc(S(N)(=O)=O)cc2)ccc2c(C)cc(=O)oc12
InChIKey: LYSZJQBPRRDXLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 705.6 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.41, ALogP 2.11, HBA 7, HBD 1, PSA 125.9, QED 0.51
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5c4c(=O)c(-c4cccc(C)c4)cn5C)cc3F)c2cc1OC
InChIKey: TZFAMUMVJZGJNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 563.59, ALogP 6.54, HBA 9, HBD 1, PSA 100.39, QED 0.23
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCCCC(=O)NCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIKey: VVOJECSTVKGBLZ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of biotinylated thalidomide binding to CRBN (40 to 442 residues) (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 833.87, ALogP 4.52, HBA 12, HBD 4, PSA 210.51, QED 0.06
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(N2CCN(Cc3cccc(-c4cccnc4)c3)CC2)cc1)c1cc(=O)c2ccccc2o1
InChIKey: LVZALYGEQDWFCR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human Hepatocyte using Luciferin-IPA as substrate
Measurement: IC50 = 1858 nM (pChEMBL 5.730000019073486)
Descriptors: MW 635.72, ALogP 6.68, HBA 7, HBD 2, PSA 107.78, QED 0.19
Compound (SMILES): Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CNCC4(F)CCC4)cc3C(F)(F)F)C2=O)c1
InChIKey: SBOJRGLZMSPLHD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULV8
Assay: Inhibition of c-Cbl (unknown origin) by HTRF method
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 615.64, ALogP 6.45, HBA 7, HBD 1, PSA 99.73, QED 0.23
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C3(c4cccc(Cl)c4)CC3)C[C@@H]21
InChIKey: ZMUQNKRTLPRFGB-HVRBKMHZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 471.99, ALogP 2.06, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)CCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIKey: IECGBOMSMXRDNX-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 463.59, ALogP 3.96, HBA 7, HBD 3, PSA 113.83, QED 0.25
Compound (SMILES): Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)C(F)(F)C1
InChIKey: ZJTHRAYTYMYRHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B (unknown origin)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 510.43, ALogP 2.84, HBA 9, HBD 3, PSA 145.17, QED 0.44
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@@H](CO)[C@@H]1C(=O)O
InChIKey: CQOQGFPPQJNODN-STGXQOJASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGluR2 receptor assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation incubated for 20 mins by SPA kit analysis
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 189.17, ALogP -1.66, HBA 4, HBD 4, PSA 120.85, QED 0.42
Compound (SMILES): CN(c1cc(Cl)nc(OCCC(=O)O)n1)c1cccc2c1CCC2
InChIKey: ZUFKAOLPLRQYBW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.8, ALogP 3.24, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): CC1(C)CCN(c2cc(Cl)nc(OCCC(=O)O)n2)c2ccccc21
InChIKey: YHIRVAZNBUWSQH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.83, ALogP 3.8, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CCCNC2)n1
InChIKey: XMWUCMFVDXDRDE-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 601.13, ALogP 6.41, HBA 8, HBD 3, PSA 118.13, QED 0.19
Compound (SMILES): O=c1cc(-c2cn(Cc3ccc(F)cc3)c3ccccc23)oc2cc(O)cc(O)c12
InChIKey: ARBMYWNALBXGEJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXgamma using LPC18:1 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 401.39, ALogP 5.01, HBA 5, HBD 2, PSA 75.6, QED 0.45
Compound (SMILES): C[C@H]1CN(C)CC[C@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.Cl.Cl
InChIKey: GZOOROPGDJTVTB-GMWJYZTKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using MFC as substrate incubated for 30 mins in presence of NADPH by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.45, ALogP 4.94, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C3(c4ccccc4)CCCC3)C[C@@H]21
InChIKey: KOUVVHAGIUSYCU-ZONLJJFTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 465.59, ALogP 2.19, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F
InChIKey: RBOAUACOQMQNBF-ROUUACIJSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 588.59, ALogP 4.8, HBA 8, HBD 3, PSA 118.13, QED 0.19
Compound (SMILES): CN1CCC(NC(=O)[C@H]2CC[C@H](NC(=O)c3cnc4nc3Nc3ccc(C#N)c(c3)OC/C=C\CN4)CC2)CC1
InChIKey: UTPPAOMSIMPNEQ-UHCXJUERSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 544.66, ALogP 2.95, HBA 9, HBD 4, PSA 144.3, QED 0.43
Compound (SMILES): Cn1cnc2c(Nc3cc(N)ncn3)cc(NC(C3CC3)C(F)(F)F)nc21
InChIKey: UXQRKLKOTWVRMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 378.36, ALogP 2.84, HBA 8, HBD 3, PSA 106.57, QED 0.63
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC3(CC(CN4CCCC4c4ccccc4C4CC4)C3)C2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: ASUKKSOJMDBKGX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 846.02, ALogP 8.15, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): CNc1ccccc1[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: IEGQKPLLXDFDTG-RRRALXMPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 486.66, ALogP 5.13, HBA 5, HBD 1, PSA 42.96, QED 0.61
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cccnc1
InChIKey: JQXGILULPQSOFX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO B expressed in baculovirus infected in BTI insect cells by spectrofluorimetric method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.48, ALogP 3.89, HBA 6, HBD 1, PSA 75.8, QED 0.44
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: XZWYTXMRWQJBGX-VXBMVYAYSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1012.98
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N)n1
InChIKey: LLISNLCESBAQMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518, ALogP 5.83, HBA 7, HBD 2, PSA 120.09, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: LDKZSEHLTPVTOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 569.46, ALogP 2.95, HBA 6, HBD 2, PSA 144.07, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1
InChIKey: GUEJZWXGBCRYON-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 386.43, ALogP 1.4, HBA 5, HBD 4, PSA 138.17, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: UCZYGIOWULGKMQ-GDAVRZBZSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of 125I-rat amylin from human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 5.095 nM (pChEMBL 8.289999961853027)
Descriptors: MW 3971.41
Compound (SMILES): CNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2nccs2)c(Cl)c1
InChIKey: UMKLFWMQTDMELK-SFHVURJKSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin)
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 431.99, ALogP 4.05, HBA 6, HBD 2, PSA 57.62, QED 0.51
Compound (SMILES): CCOc1cccnc1Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)cc2)[C@@H](C)C(=O)O)cc1
InChIKey: BFXQKBUFKIVUSI-YWWLGCSWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.54, ALogP 4.97, HBA 4, HBD 2, PSA 88.52, QED 0.44
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)nc4)c3)cc2C(F)(F)F)CC1
InChIKey: WXTPIRWETKOHAO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810A mutant (unknown origin)
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 495.51, ALogP 2.87, HBA 7, HBD 2, PSA 100.27, QED 0.54
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C(F)(F)F)n4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: HXZKZGJKVZUSRL-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 256.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 555.56, ALogP 3.1, HBA 8, HBD 2, PSA 120.3, QED 0.34
Compound (SMILES): CCN1CCN(c2ccc(-c3cnc4ccc(/C=C5\SC(=O)NC5=O)nn34)cc2F)CC1
InChIKey: PUCCPIPNBMSAGL-UNOMPAQXSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 452.52, ALogP 3, HBA 8, HBD 1, PSA 82.84, QED 0.61
Compound (SMILES): Oc1ccc(CCC2CCC(c3ccc(O)cc3)CO2)cc1
InChIKey: CZAHCAZTHZRDDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human Neutrophil using arachidonic acid as substrate preincubated with compound for 15 mins followed by substrate and A23187 addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 298.38, ALogP 3.99, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): Cc1cc(S(C)(=O)=O)nc(F)c1Oc1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: FKNFARLKXXGKTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 444.45, ALogP 2.12, HBA 11, HBD 2, PSA 150.8, QED 0.44
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: KFCMSOTXPCQCBG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Qpatch automatic patch clamp method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 524.61, ALogP 6.4, HBA 5, HBD 2, PSA 71.03, QED 0.3
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCC(N3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: XMMPMEMOIBXWRN-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to GST-tagged human CRBN by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 805.89, ALogP 5.11, HBA 11, HBD 1, PSA 145.98, QED 0.26
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCc4csc(Br)c4)cc3F)ncnc2cc1OC
InChIKey: OEPKWUQOWAWOLR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 246.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 588.46, ALogP 6.11, HBA 7, HBD 3, PSA 114.47, QED 0.22
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c(F)cc1Cl
InChIKey: YUUPJXDJURKYFQ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of full length GAK (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K10 tracer by NanoBRET assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 463.92, ALogP 3.78, HBA 7, HBD 3, PSA 105.24, QED 0.53
Compound (SMILES): O=c1ccc2c(N3C[C@@H]4[C@@H](CCP(=O)(O)O)[C@@H]4C3)ncnc2[nH]1
InChIKey: SQGOUGLKAOTADC-UIKWRGBMSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human ENPP3 using p-Nph-5'-TMP incubated for 40 mins by absorbance based analysis
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 336.29, ALogP 0.57, HBA 5, HBD 3, PSA 119.41, QED 0.7
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: XZWWCRJOEPEAFT-VQTJNVASSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 501.59, ALogP 2.39, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): CCCC(CCC)c1nc2c([nH]1)c(Nc1ccc(C#CCCCCCCCCCCN)cc1)nc1ccccc12
InChIKey: GDVVEUSKPPGDPC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 537.8, ALogP 9.36, HBA 4, HBD 3, PSA 79.62, QED 0.1
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)OCc1ccccc1
InChIKey: CJUZROJXXHOZNU-VXLYETTFSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGE2S1 using PGH2 as substrate measured after 5 mins by ELISA method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 322.32, ALogP 3.05, HBA 5, HBD 1, PSA 80.9, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: GCSJVUZBWQZKPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 295.28, ALogP -0.92, HBA 5, HBD 3, PSA 135.43, QED 0.48
Compound (SMILES): Cl.NCC(=O)NCc1cccc(Cn2nnc(-c3ccccc3)n2)c1
InChIKey: UTFBFKGZSBGQJY-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of porcine kidney DAO using 6-(5-phenyltetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 322.37, ALogP 0.96, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(-c4ccncc4)cc3)nn2)cc1F
InChIKey: DLWFYJASKPATSI-UULHHVIKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) assessed as luminescent signal by MAO-Glo-assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 403.44, ALogP 4.25, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: YFHSSOHMKVQRGY-AABGKKOBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 1951 nM (pChEMBL 5.710000038146973)
Descriptors: MW 501.5, ALogP 2.66, HBA 6, HBD 2, PSA 108.29, QED 0.46
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(OCc3ccc(C(=O)NO)cc3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: ZMNJSCJYCINTTD-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 620.59, ALogP 1.83, HBA 11, HBD 4, PSA 174.9, QED 0.13
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: DFAFNPUTCXCTTH-ZKZHHWRMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 720.83, ALogP -1.42, HBA 9, HBD 7, PSA 246.36, QED 0.17
Compound (SMILES): COc1cc(SSC(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: NBUDNHGSEFBRJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 313.37, ALogP 3.47, HBA 5, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc(NC(=O)C2CC2)c2ncn(C)c2n1
InChIKey: DCAHNNRXGSGGCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 392.44, ALogP 3.66, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ccncc1N1CCC(N)CC1
InChIKey: FEFPSHIDVWKVSO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.45, ALogP 2.59, HBA 9, HBD 3, PSA 145.17, QED 0.51
Compound (SMILES): COCCOc1ccc2cc1S(=O)(=O)NCCCNc1nc(ncc1-c1ccc(F)c(OC)c1)N2
InChIKey: FCDUXQUQGSKWMD-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of full length EPHA2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 503.56, ALogP 3.15, HBA 9, HBD 3, PSA 123.7, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-c5ccncc5)c4)CC3)cc2)cc1OC
InChIKey: FJFRTPRPVPIDEL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 694.79, ALogP 7.76, HBA 8, HBD 2, PSA 123, QED 0.15
Compound (SMILES): C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LMXFFSFTSVNGLT-FHRDGHHOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 720.83, ALogP -1.37, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)[C@@H](N)CCC(=O)O)CN2C1=O
InChIKey: DPJAKAHREXIEPH-WRZPEWOESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 1235.41
Compound (SMILES): N#Cc1ccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIKey: IALVMTIMQPNYRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(-c4ccccn4)nn3)CN2C1=O
InChIKey: SOCBNUUFEBTEOP-YGCLZACXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1235.42
Compound (SMILES): CC(C)c1cc(-c2cncn2C2CC2)c(O)cc1O
InChIKey: CDVWSEQXFMRSLI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by ITC method
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 258.32, ALogP 3.42, HBA 4, HBD 2, PSA 58.28, QED 0.89
Compound (SMILES): Cc1ccc(Cn2cccc2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: XBRYNDNFWHGTSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.8, ALogP 4.73, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(F)cc1
InChIKey: AJMVULHWYFSFPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.48, ALogP 2.24, HBA 8, HBD 3, PSA 159.06, QED 0.37
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3cccc(C#CCCCCCCCCN)c3)nc3ccccc3c2[nH]1
InChIKey: HJFFLRNODDGFEP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 509.74, ALogP 8.58, HBA 4, HBD 3, PSA 79.62, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C2CCCCC2)no1)B(O)O
InChIKey: IIZVZHVTAOUGIU-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 3693 nM (pChEMBL 5.429999828338623)
Descriptors: MW 308.19
Compound (SMILES): Cc1c(CN2CCCC(C(=O)NCC(O)(Cn3cncn3)c3ccc(Cl)cc3)C2)cccc1-c1ccccc1
InChIKey: QCDHXKLOUZYPJQ-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to PD-L1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 544.1, ALogP 4.82, HBA 6, HBD 2, PSA 83.28, QED 0.32
Compound (SMILES): CCCCCNC(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: FQPHOBMDPNJSQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.37, ALogP 3.6, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: DBAHHYFFUPDBKG-HATDQKRTSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of 125I-rat amylin from human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 0.213 nM (pChEMBL 9.670000076293945)
Descriptors: MW 3969.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: RQQJHFRUFGYCPL-TXAVNGFNSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Agonist activity at rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs by cAMP assay
Measurement: EC50 = 0.599 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3941.44
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C)c(N3CCC[C@@H](O)C3)nc21
InChIKey: XNDTVGPOUOXLTI-LJQANCHMSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 5891 nM (pChEMBL 5.230000019073486)
Descriptors: MW 516.61, ALogP 2.45, HBA 10, HBD 3, PSA 138.56, QED 0.38
Compound (SMILES): COc1cc2cc(c1)C(=O)N(C)CCCNc1nc(ncc1C(F)(F)F)N2
InChIKey: ZNZYSBRXMRLNBY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of NanoBRET LRRK2 (unknown origin) G2019S mutant expressed in HEK293 cells by NanoBRET TE Intracellular Kinase Assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.36, ALogP 3.14, HBA 6, HBD 2, PSA 79.38, QED 0.79