lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnoc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: BVVYPEWQAAVJOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 391.86, ALogP 4.98, HBA 6, HBD 1, PSA 68.77, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(C)C[C@H](C)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: CQOVFYXUMLDBMQ-CFGKVWFZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as increase in Hoechst 33342 accumulation incubated for 30 mins by Hoechst 33342 dye based fluorescence assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 575.66, ALogP 4.11, HBA 11, HBD 0, PSA 111.22, QED 0.15
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]c3n2)c1Cl
InChIKey: WJWCBGVYWUSETH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 365.9 nM (pChEMBL 6.440000057220459)
Descriptors: MW 541.44, ALogP 4.95, HBA 7, HBD 2, PSA 95.61, QED 0.36
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN[C@H]4CCC[C@H]4C(=O)O)cc3)no2)noc1-c1ccccc1
InChIKey: IJBKIJSFUIRJKW-PTCKQWLISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 502.57, ALogP 4.89, HBA 8, HBD 3, PSA 134.51, QED 0.28
Compound (SMILES): C[C@H](c1ncc(F)cn1)n1c(=O)[nH]c2cnc(-c3cnc4ccc(F)cn34)nc21
InChIKey: UYSIKZXARCXNKC-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 394.35, ALogP 2.11, HBA 8, HBD 1, PSA 106.65, QED 0.5
Compound (SMILES): CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIKey: XDWJZZZZQMMGMZ-KEVKATSASA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P53611
Assay: Inhibition of RabGGTase (unknown origin) using YPTI as substrate protein and [3H]geranylgeranyl pyrophosphate incubated for 20 mins by scintillation counting assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 572.62, ALogP 7.6, HBA 4, HBD 1, PSA 74.68, QED 0.27
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(C(N)=O)cc12
InChIKey: RXDHCCKYQJNUFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2LR receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 2.15, HBA 3, HBD 2, PSA 76.7, QED 0.75
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: ZKXUDWLJTFYOAN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 395.34, ALogP 5.95, HBA 5, HBD 0, PSA 52.56, QED 0.38
Compound (SMILES): CO[C@]1(C(=O)O)CC(=O)N(C)CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
InChIKey: RVIMMRAWTCRIJI-GBIPVCRUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 5 nM biotin-Bim by HTRF assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 609.16, ALogP 4.93, HBA 6, HBD 2, PSA 99.54, QED 0.47
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)N5CCOc6ccccc65)cc4)c12)CCC3
InChIKey: XJLUQCFUYLFALE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 425.49, ALogP 3.46, HBA 6, HBD 1, PSA 86.27, QED 0.54
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCNC(=O)OC(C)(C)C)CC2)n1
InChIKey: ZKQTVBGLURSDIR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to wild-type human partial length SRC (L240 to L536 residues) expressed in bacterial expression system by TR-FRET assay
Measurement: Ki = 0.785 nM (pChEMBL 9.109999656677246)
Descriptors: MW 675.26, ALogP 4.88, HBA 12, HBD 3, PSA 143.07, QED 0.2
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: PKKYCXNAJHUXKM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 1985 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.74, ALogP 3.8, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CCc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.Cl
InChIKey: CHDARNNFQGZMGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.45, ALogP 3.41, HBA 5, HBD 2, PSA 93.77, QED 0.58
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)N(C)C)c(C)c1
InChIKey: NOWBVKVSLVRXAK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as reduction in E2-induced ER-alpha-mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 397.56, ALogP 5.36, HBA 3, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl
InChIKey: BSAYHBZFNXDOIJ-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 712.68, ALogP 9.01, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CC(C)(C)Oc1cc([C@@](Cc2ccccc2)(NC(=O)C(N)C(O)(C(F)(F)F)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: ZAJOJOZGWLKYFE-IQHZPMLTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL transfer incubated for 2.5 hrs by topcount scintillation counting assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 720.55, ALogP 7.16, HBA 5, HBD 3, PSA 93.81, QED 0.18
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1NS(=O)(=O)c1ccccc1
InChIKey: OZEVUWLUKNYTLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.41, ALogP 2.69, HBA 5, HBD 1, PSA 77.52, QED 0.9
Compound (SMILES): CCc1c(C)[nH]c2c(C#N)c(C)nn2c1=O
InChIKey: ZCAHZFVKTFERAJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.24, ALogP 1.07, HBA 4, HBD 1, PSA 73.95, QED 0.77
Compound (SMILES): C[C@H](N)C(=O)NCc1ccc(Oc2cccc(Cl)c2Cl)cc1.Cl
InChIKey: IHVYZZBHDRATSN-PPHPATTJSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 339.22, ALogP 3.75, HBA 3, HBD 2, PSA 64.35, QED 0.87
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
InChIKey: WPDQGDJJVZFPTQ-HSZRJFAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 596.7, ALogP 3.42, HBA 10, HBD 3, PSA 144.5, QED 0.26
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(=O)c1ccc(NC(=O)c3ccc(Cl)cc3)cc1)C(=O)N2
InChIKey: SNVQDJKZZSIGPF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR-1 (unknown origin) by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 448.87, ALogP 3.69, HBA 5, HBD 3, PSA 108.89, QED 0.52
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: NQLBMNVGWZHBCC-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 502.53, ALogP 3.11, HBA 8, HBD 3, PSA 150.46, QED 0.28
Compound (SMILES): CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@@H]4C[C@H](C)C[C@H](C)[C@H]4[C@H]4Oc5ccc(cc5)C[C@]5(O)NC(=O)[C@]6(O[C@H]65)C(=O)[C@H]2[C@@H]43)[C@H]1C
InChIKey: NQFJAFJMOUIAAX-MYSPOGDCSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 543.7, ALogP 4.61, HBA 5, HBD 2, PSA 88.16, QED 0.28
Compound (SMILES): C=CC(=O)N[C@@H]1CCC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIKey: WFULWSGYPNUKDK-MOPGFXCFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 429.52, ALogP 4.54, HBA 6, HBD 3, PSA 102.16, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)cc1
InChIKey: XGQSYCUIBPJORY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6945 nM (pChEMBL 5.159999847412109)
Descriptors: MW 332.34, ALogP 1.38, HBA 5, HBD 2, PSA 101.57, QED 0.88
Compound (SMILES): c1ccc(CN[C@H]2CC[C@@]3(CC2)OCCc2ccccc23)cc1
InChIKey: PNRITCOEFRSXMM-XUTJKUGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 307.44, ALogP 4.19, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccco2)cc1
InChIKey: KGDXXEJWJHMLSL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.81, ALogP 6.58, HBA 5, HBD 2, PSA 88.5, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)/C=C/c2ccccc2)nn1)C(=O)NO
InChIKey: LOPCOGBTGUDFGY-GNNUASRNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN on human ES-2 cell surface using L-Leu-p-nitroanilide as substrate after 1 hr
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 506.56, ALogP 2.74, HBA 8, HBD 4, PSA 147.47, QED 0.14
Compound (SMILES): [O-][S@@+](Cc1cncs1)[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIKey: VUCCVUMORSZKOG-JTSKRJEESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of wild type human NET expressed in HEK293 cells assessed as inhibition of [3H]-MPP+ reuptake preincubated for 5 mins followed by [3H]MPP+ addition and measured after 3 mins by liquid scintillation counting analysis
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 347.89, ALogP 4.83, HBA 3, HBD 0, PSA 35.95, QED 0.62
Compound (SMILES): COc1ccc(CC(O)CCn2ccnc2)cc1
InChIKey: QKFSXUZXWHQORI-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 246.31, ALogP 1.89, HBA 4, HBD 1, PSA 47.28, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: PDFVGQUFNHRYCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant full length human carbonic anhydrase-2 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.42, ALogP 1.3, HBA 4, HBD 1, PSA 83.71, QED 0.91
Compound (SMILES): CCCCCc1ccc(N(C[C@@H]2CCC(=O)C(F)(F)C2)C(=O)Cc2ccc3ccccc3c2)cc1
InChIKey: JMJQALLCPUGYQT-XMMPIXPASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 477.6, ALogP 7.15, HBA 2, HBD 0, PSA 37.38, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCNCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: MBIXNDGDZZBCGB-DKIIUIKKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant factor Xa (unknown origin) using Bz-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 621.81, ALogP 3.73, HBA 8, HBD 6, PSA 171.32, QED 0.07
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(N)C(F)CC1
InChIKey: LFSINWPISNIWOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 464.52, ALogP 3.98, HBA 7, HBD 3, PSA 111.85, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZSCGLTBFOMVGIM-FKRLEHQTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated for 20 mins followed by Abz-RRRRSAG-nY-NH2 addition and measured for 60 mins by fluorescence method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1296.54
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MULBNHGSSNNPFS-MVLDJALXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 3335.07
Compound (SMILES): Cc1nnc(-c2ccc(C(=O)NO)cc2)[nH]1
InChIKey: ZUZRIDRMGJDWEZ-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) expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 3563 nM (pChEMBL 5.449999809265137)
Descriptors: MW 218.22, ALogP 0.9, HBA 4, HBD 3, PSA 90.9, QED 0.52
Compound (SMILES): Cc1n[nH]c(=O)c(C)c1-c1ccc(Oc2nccc3occc23)cc1F
InChIKey: YODCDZCSGNUYOR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.34, ALogP 4.13, HBA 5, HBD 1, PSA 81.01, QED 0.6
Compound (SMILES): O=c1[nH]c(CCCCCN2CCC(Cc3ccccc3)CC2)nc2c1sc1ccccc12
InChIKey: ZDFFFXPKXNTHTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 445.63, ALogP 5.81, HBA 4, HBD 1, PSA 48.99, QED 0.35
Compound (SMILES): CN1CCN(Cc2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1
InChIKey: ABQTXDWCWPPJIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in BCR-stimulated human B cells assessed as suppression of CD86 expression after 18 hrs by FACS analysis
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 472.6, ALogP 2.94, HBA 9, HBD 1, PSA 89.74, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1C(F)(F)F
InChIKey: YQTXBRRCIADOFP-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 12.53 nM (pChEMBL 7.900000095367432)
Descriptors: MW 515.53, ALogP 3.17, HBA 6, HBD 3, PSA 94.92, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(C(=O)O)cc1
InChIKey: BZIQDVFYVOCRAA-SNVBAGLBSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 250 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 391.25, ALogP 4.67, HBA 3, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COCC2
InChIKey: AOGGNJBZAATDJF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.35, ALogP 1.51, HBA 6, HBD 3, PSA 117.86, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: XAHGTSUCGMHRTI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using p53 (317 to 320 residues) conjugated to AMC as substrate incubated for 45 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.3, ALogP 4.31, HBA 4, HBD 1, PSA 64.21, QED 0.71
Compound (SMILES): CCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC=O)C(C)CC
InChIKey: CBHKWVNFZKJLIS-IOTGUOLXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CBR1 (unknown origin)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CCN(C)S(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: YSMDVXCUNQWGNN-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged BMP2K kinase domain (38 to 345 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 427.53, ALogP 2.86, HBA 4, HBD 3, PSA 107.19, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: CFIOXFAIRWHNER-DCMURKJKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 2389.84
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCNC(=O)[C@H](CC(=O)NC(C)(C)C)NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: VHIHNBOGWAAAMQ-QFIPXVFZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 548.66, ALogP 1.51, HBA 7, HBD 4, PSA 151.93, QED 0.29
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N(Cc1ccccc1)[C@H](C)C(=O)N2C
InChIKey: ZKBQMZPFWKZUJV-LJQANCHMSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 515.61, ALogP 3.8, HBA 7, HBD 2, PSA 98.24, QED 0.52
Compound (SMILES): CN(C)C(=O)NCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: DTZMACLKKFGKBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.36, ALogP 3.56, HBA 3, HBD 1, PSA 38.82, QED 0.73
Compound (SMILES): CC(C)(O)[C@H]1O[C@@]2(O)CC[C@@]3(C)C(=CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O
InChIKey: ALCLUXFHTOCAMM-MQEXBILOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP expressed in Escherichia coli using p-nitrophenyl phosphate as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 433.55, ALogP 4.08, HBA 4, HBD 3, PSA 82.55, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)NC3CC3)cc2)cc1
InChIKey: CHCSXRRMBWBJTC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 14750 nM (pChEMBL 4.829999923706055)
Descriptors: MW 459.5, ALogP 3.8, HBA 5, HBD 4, PSA 118.97, QED 0.43
Compound (SMILES): CN(C)Cc1nn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: QJNQAMKQPQVGHL-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.38, ALogP 2.27, HBA 5, HBD 2, PSA 70.39, QED 0.56
Compound (SMILES): CNC(=O)C[C@@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: MBKYLPOPYYLTNW-CYBMUJFWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.38, ALogP 1.7, HBA 5, HBD 2, PSA 96.97, QED 0.82
Compound (SMILES): O=C(COc1c(-c2ccccc2Cl)oc2ccccc2c1=O)Nc1ccc2c(c1)COC2=O
InChIKey: QCKIWMNSBLREPR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured every 60 secs for 1 hr by fluorescence assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.86, ALogP 4.8, HBA 6, HBD 1, PSA 94.84, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N(C)C)cc2)cc1
InChIKey: VCQLZAWRWBAQKG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 447.49, ALogP 3.61, HBA 5, HBD 3, PSA 110.18, QED 0.53
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: KATPAPFGRPJUHJ-MXKWNSRKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 433.94, ALogP 2.14, HBA 8, HBD 4, PSA 116.32, QED 0.52
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1F
InChIKey: CMGWGSMHPCWLOH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 344.37, ALogP 2.6, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CC(C)COc1ncc(-c2c(F)cc(C(=O)NS(C)(=O)=O)cc2F)cc1Cl
InChIKey: OHLMDPKLAJGXPT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 418.85, ALogP 3.4, HBA 5, HBD 1, PSA 85.36, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QKOFNHYRIWFNJP-ZMFDIJDJSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 3762.28
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3F)[C@H]2C1
InChIKey: RNGVIKCHXWALJA-RNCFNFMXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 342.3, ALogP 2.86, HBA 3, HBD 1, PSA 59.37, QED 0.63
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)CCN(Cc1cccc(Cl)c1)C2=O
InChIKey: UQBOHGGAGZWQGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrate preincubated for 20 mins followed by substrate addition in presence of 1 mM ATP after 10 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 447.93, ALogP 4.04, HBA 7, HBD 1, PSA 80.87, QED 0.5
Compound (SMILES): Nc1ccc(C#Cc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2N)nc1
InChIKey: OJUQYRUOIGTYSD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Displacement of fluorescein labeled probe from full length human GST-tagged RIPK2 expressed in Sf9 cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 550.53, ALogP 4.51, HBA 8, HBD 3, PSA 138.15, QED 0.27
Compound (SMILES): CCC/C=C\C(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MXJKOURLTVLBQJ-KTKRTIGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 584.7, ALogP 5.69, HBA 9, HBD 2, PSA 111.34, QED 0.2
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(F)c(Cl)c2)cs1
InChIKey: OKWKUWPOOHUWTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.72, ALogP 3.56, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2cc1-c1ccccc1
InChIKey: KOFDAKIKQAUBQM-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 389.85, ALogP 4.07, HBA 7, HBD 2, PSA 104.92, QED 0.54
Compound (SMILES): CO[C@@H]1CCN(c2cc(NC(=O)N3CCCc4cc(CN5CCOC5=O)c(C=O)nc43)ncc2C#N)C1
InChIKey: VBXRNJZMAMSALF-LJQANCHMSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.54, ALogP 2.32, HBA 9, HBD 1, PSA 140.99, QED 0.59
Compound (SMILES): Nc1cccc(-c2cn(Cc3ccc(-c4cn[nH]c4)cc3)nn2)c1
InChIKey: CQVOPNSLELWKJO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.37, ALogP 2.97, HBA 5, HBD 2, PSA 85.41, QED 0.57
Compound (SMILES): Cc1ccc(C)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1
InChIKey: SMKWJYKUDJYGHU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 452.57, ALogP 4.41, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc(NCc4ccc(F)cc4)nc4ccccc34)CC2)cc1
InChIKey: WODYNOGIJLNICI-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of recombinant human DNMT3a C-terminal catalytic domain (623 to 908 residues) using 5'-biotinylated/3'-FAM-oligonucleotide as substrate measured after 1 hr in presence of Adomet by fluorescence assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 485.61, ALogP 5.51, HBA 6, HBD 2, PSA 62.31, QED 0.33
Compound (SMILES): Cc1nc(C)c(C(=O)NC23CC4CC(CC(C4)C2)C3)s1
InChIKey: FVMFGNBRCDDCPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.43, ALogP 3.46, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cn1cc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3C[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(C(F)(F)F)n1
InChIKey: YRQMZPSYSRETPM-YYIAUSFCSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.46, ALogP 4.31, HBA 5, HBD 2, PSA 92.67, QED 0.56
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc12
InChIKey: ZTIDNFKNZRIZJQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.9, ALogP 3.6, HBA 6, HBD 1, PSA 85.6, QED 0.5
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc(CCc2nc3ccccc3n2-c2ccccc2)cc1
InChIKey: QMCPJIWXOYWBTM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.58, ALogP 6.85, HBA 4, HBD 2, PSA 68.18, QED 0.26
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)n2c1C(=O)NCC2
InChIKey: MMNSIJZDHIWZCU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 2 (344 to 455 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.48, ALogP 3.37, HBA 5, HBD 2, PSA 89.43, QED 0.67
Compound (SMILES): CC(C)OCCN1c2nc(N3CCOCC3)cc(=O)n2CC[C@H]1C(F)(F)F
InChIKey: MYULDSNSZNSXKG-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 390.41, ALogP 1.65, HBA 7, HBD 0, PSA 59.83, QED 0.76
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(CCN(C)C)CC4)c3)c2c1
InChIKey: SMEFQJGKKXYNAS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 520.08, ALogP 5.18, HBA 7, HBD 2, PSA 64.1, QED 0.25
Compound (SMILES): COc1ccc([Te]CC(O)COc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RASGWFQDNMKKTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 465
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=CO
InChIKey: OGIHBKHOAWKDCM-AKCAUMLOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 506.65, ALogP 2.14, HBA 5, HBD 4, PSA 110.77, QED 0.42
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(CC(C)C)C2=C(CCCC2=O)N1
InChIKey: WANKUDAVLWNZIU-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 4.48, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCNC(=O)COCC(=O)NCCCC[C@](C)(NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: KCRQGMKGKIDPSQ-FDBDNZMASA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 3309.65
Compound (SMILES): O=S(=O)(c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1)C1CC1
InChIKey: MFGCAUCKIOPOOH-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.78, ALogP 5, HBA 5, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): N#CN1CCC(NC(=O)c2cc(-c3cccc(Cl)c3)no2)C1
InChIKey: ZCLHBFLSTMSYFI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 316.75, ALogP 2.28, HBA 5, HBD 1, PSA 82.16, QED 0.88
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCc3ccccc3)cc(N3CCCCC3)c2)c1
InChIKey: YAXAZYXURMLPBG-PQQNNWGCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 648.85, ALogP 5.84, HBA 6, HBD 4, PSA 102.93, QED 0.14
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(Cl)c(Cl)c1
InChIKey: CGPPNOXSXIELIQ-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 255.1, ALogP 3.07, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(CO)nnc4C3)cc1)C2=O
InChIKey: RGBOTRYZNGKYII-YVLHZVERSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 445.44, ALogP 1.14, HBA 8, HBD 2, PSA 140.64, QED 0.57
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccc(C)cc4[nH]3)CC2)cc1
InChIKey: MHWQTAMSWKHOKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.49, ALogP 3.32, HBA 4, HBD 1, PSA 57.8, QED 0.7
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cn2)cc1
InChIKey: GUKZFIAHQBVXRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 432.51, ALogP 4.23, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): COc1cc(F)c2c(c1)N(C)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1
InChIKey: HSKIFVPMPRQUPP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 427.48, ALogP 1.81, HBA 6, HBD 1, PSA 81.77, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: VRLVWZJMGUUUAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 508.07, ALogP 4.78, HBA 5, HBD 2, PSA 60.08, QED 0.31
Compound (SMILES): Nc1nc(NC(=O)Nc2ccc(F)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZUCXZBVLICFTKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 391.39, ALogP 1.28, HBA 7, HBD 4, PSA 158.02, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: KUGPVOOXGNRNOA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 664.68, ALogP 5.89, HBA 9, HBD 1, PSA 102.46, QED 0.15
Compound (SMILES): Cc1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: CNQWEWLNIPIGOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 2 (344 to 455 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 430.43, ALogP 4.08, HBA 5, HBD 1, PSA 80.64, QED 0.53
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)ccc4Cl)C3=O)ccc2N1
InChIKey: LLAQZXVXXJPFCA-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as reduction in viability incubated for 3 days by CyQUANT Direct Cell proliferation assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 431.85, ALogP 2.15, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): CC(=O)N1CC[C@H]2c3ccc(O)cc3OC[C@]21C
InChIKey: BPPATMDHVHEJIF-GXTWGEPZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma1 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.29, ALogP 1.88, HBA 3, HBD 1, PSA 49.77, QED 0.76