lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)N1CCCCC1
InChIKey: AURKHVWGDUMMNB-GQLYJEGOSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in rat liver homogenates using adrenaline as substrate and SAM as cofactor preincubated for 20 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 298.34, ALogP 2.57, HBA 4, HBD 2, PSA 84.56, QED 0.39
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)C[C@@H]1Nc1nccc(-c2c(-c3ccccc3)nn3ccccc23)n1
InChIKey: FVONQZQMUHLATI-ZYIWCSJPSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 600.73, ALogP 5.09, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): O=C1C(Cc2cc(O)cc(Cl)c2O)=C[C@H](O)[C@@H](O)[C@@]12CCc1cc(O)c(Cl)c(Cl)c1O2
InChIKey: CPEPJYGJQDLXLK-LVXYXVKQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as inhibition constant using beta-PNPG as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 487.72, ALogP 3.3, HBA 7, HBD 5, PSA 127.45, QED 0.41
Compound (SMILES): CCCC([Se]c1cc(Cl)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: YZNGYGWNHBTIFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 457.84
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: KJARUWIFRQEXIR-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor assessed as inhibition constant
Measurement: Ki = 1491 nM (pChEMBL 5.829999923706055)
Descriptors: MW 397.52, ALogP 4.72, HBA 5, HBD 2, PSA 62.16, QED 0.66
Compound (SMILES): Cc1nn2cc1CN(C)CCOCCNC(=O)c1nn(C[C@@H](C)O)c3ccc(cc13)Nc1nccc-2n1
InChIKey: HIVJCKFWQOCILO-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 505.58, ALogP 1.64, HBA 11, HBD 3, PSA 135.25, QED 0.37
Compound (SMILES): C=CC(=O)N(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: GHCDVBSKNGUGCK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin) by AlphaLISA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.63, ALogP 3.16, HBA 8, HBD 1, PSA 83.06, QED 0.41
Compound (SMILES): Cc1cnc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1
InChIKey: FVPZRFANDLVSCL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of 3-(3H) 1-(azetidin-1-yl)-2-(6- (4-fluoro-3-methyl-phenyl)pyrrolo-(3,2-6) pyridin-1yl)ethanone from GluN2B receptor in rat cortical membrane assessed as inhibition constant incubated for 2 hrs under shaking condition by liquid scintillator counter analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 367.74, ALogP 3.2, HBA 7, HBD 0, PSA 74.95, QED 0.67
Compound (SMILES): O=C(CC1CCCC1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: LEFKBFFAZWZBQC-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 381.4, ALogP 3.07, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): NCC(=O)NC(CCC(=O)CNC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O
InChIKey: QBGMCHHWHRCXHH-UHFFFAOYSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to Poly-his tagged SARS-CoV-2 Wuhan Spike protein RBD assessed as dissociation constant incubated for 15 mins by MST analysis
Measurement: Kd = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1336.45
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1nccs1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: CTFOQFMKQLIELE-OLVKXDOUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 824.3, ALogP 1.57, HBA 10, HBD 6, PSA 247.06, QED 0.13
Compound (SMILES): O=C(c1cnc2cc(-c3ccc(O)cc3)nn2c1)c1cc([N+](=O)[O-])ccc1O
InChIKey: SZNYZAGZAAMWTJ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (32 to 505 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by FP assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 376.33, ALogP 2.95, HBA 8, HBD 2, PSA 130.86, QED 0.32
Compound (SMILES): Cc1nc2ccc(/C=C3\N=C(NC4CCCCC4)NC3=O)cc2s1
InChIKey: QQFFZFFKGFYNKB-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 3.35, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): CC(C)Cn1cc(-c2ccc(C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)C(=O)O)C(=O)N[C@H](C(=O)N3CCC[C@H]3CC(N)=O)C(C)(C)C)cc2)cn1
InChIKey: QURJZSMYMALAQI-HHULFPPASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 939.45, ALogP 3.63, HBA 10, HBD 6, PSA 251.99, QED 0.1
Compound (SMILES): COc1c(NC(=O)C(=O)O)cc(C#N)cc1NC(=O)C(=O)O
InChIKey: COQSCQNAELSXSI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 307.22, ALogP -0.39, HBA 6, HBD 4, PSA 165.82, QED 0.55
Compound (SMILES): N#Cc1ccc(-c2cncc3ccccc23)cc1F
InChIKey: WDZMOZUFFUVBQI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 248.26, ALogP 3.91, HBA 2, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): CSc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(O)cc5)cc34)C2)cc1
InChIKey: JIWYEFXZMBCIIH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 474.59, ALogP 3.78, HBA 8, HBD 2, PSA 96.17, QED 0.41
Compound (SMILES): N[C@@H](COP(=O)(O)OC1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BIGHQMOUQYMHQN-ZMBKIAOZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse LPS1/GPR34 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NC(=O)CCCC(=O)NO)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: FQOMIPFTWPIEPM-CABCVRRESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 585.61, ALogP 2.61, HBA 8, HBD 5, PSA 179.64, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2cc(nn2)C[C@H](C(N)=O)NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](C(C)C)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZAPBZKBLKRCOOA-DZWHKMBNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1229.33
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: JYWGGDIASDQSSD-VJIOPBFVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 685.57
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2cccc(C(F)(F)F)c2)o1)NO
InChIKey: XMCYUTQVBKAXJN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 10.11 nM (pChEMBL 8)
Descriptors: MW 399.37, ALogP 3.55, HBA 5, HBD 3, PSA 104.46, QED 0.34
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: MJGBRGSHGLPVGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 8034 nM (pChEMBL 5.090000152587891)
Descriptors: MW 590.53, ALogP 6.2, HBA 4, HBD 3, PSA 93.36, QED 0.24
Compound (SMILES): O=c1ccoc(/C=C/c2ccc([N+](=O)[O-])cc2)c1O
InChIKey: OYUUXXJYXBBZCE-ZZXKWVIFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation assessed as disaggregation
Measurement: IC50 = 26290 nM (pChEMBL 4.579999923706055)
Descriptors: MW 259.22, ALogP 2.42, HBA 5, HBD 1, PSA 93.58, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: FLBRYIQWRZLEGM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 24 hrs followed by substrate addition and measured after 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.21, ALogP 3.86, HBA 6, HBD 4, PSA 124.67, QED 0.21
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)N(C)c5ccncc5)ccc4OC)cc32)c1
InChIKey: MGKSJMYZDVGBDL-FOWTUZBSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 654.79, ALogP 5.65, HBA 7, HBD 1, PSA 118.14, QED 0.21
Compound (SMILES): O=C(NO)c1ccc(COc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1
InChIKey: CKHUIFFTCIFDOH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged human full length recombinant HDAC2 (1 to 488 residues) expressed in Sf9 cells using Boc-Lys(acetyI)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.36, ALogP 0.84, HBA 8, HBD 2, PSA 145.67, QED 0.36
Compound (SMILES): CC(=O)/C=C1\Sc2ccc(O)cc2N1CCc1ccccc1
InChIKey: QCZUWXJFWWURGI-WQRHYEAKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using ERMRPRKRQGSVRRRV as substrate incubated for 40 mins in presence of Mg/[gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 311.41, ALogP 3.98, HBA 4, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc(CCCCC)c(C(=O)O)c1O
InChIKey: PMJIPRAJBQVSJQ-IKFRKZOMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 transfected in HEK293 cells assessed as desensitization by measuring inhibition of AITC induced increase in intracellular Ca2+ concentration preincubated for 5 mins followed by AITC stimulation by Fluo4-AM dye based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.49, ALogP 4.73, HBA 4, HBD 4, PSA 97.99, QED 0.33
Compound (SMILES): C[C@H](CC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
InChIKey: XDJWETHIUZQSGZ-APWZRJJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: MOR cAMP Agonist and Antagonist Assays: CHO Tag-lite human mOR stable cell line from Cisbio (NCBI accession number: NM_000914.3, Bedford, Mass.) were seeded and grown to approximately 80% confluence in Ham F-12 with 10% FBS, 50 U/ml penicillin, 50 μg/ml streptomycin, 2 mM Hepes, and 1 mg/ml geneticin (Invitrogen, Carlsbad, Calif.). Cells were then harvested using accutase (Corning. Coming, N.Y.), centrifuged at 1300 RPM for 5 min, and plated at 5000 cells per 5 μL per well in a 5× dilution of stimulation buffer consisting of the HTRF cAMP Gi kit, water and IBMX at 0.5 mM (Cisbio, Bedford, Mass.) in white HTRF low volume 384 well plates (Cisbio, Bedford, Mass.). Plates were then incubated at 37° C. in 5% CO2 for 10 minutes. For the agonist assay, forskolin was added to a final concentration of 4 μM. For the antagonist assay, forskolin (4 μM) and DAMGO at EC90 final concentration were added. Test compounds were dissolved in DMSO and water, and then serially diluted to working concentrations such that the concentration of DMSO was less than 0.1%. Diluted test compounds were added at 2.5 μL per well, and plates were incubated at 37° C., and 5% CO2 for 15 minutes, and then at room temperature for 15 minutes. Next 5 μl/well of cAMP Eu-cryptate and 5 μl/well of anti-cAMP-d2 (both diluted 1:20 in lysis buffer) were added, and plates were incubated at room temperature for 1 hour. Following incubation, plates were read in a Synergy Neo2 multi-mode reader (Biotek, Winooski, Vt.). Plate reader settings were set to time resolved fluorescence with excitation at 330 nm and emissions of 620 nm and 665 nm. Emission fluorescence was normalized (665/620 nm signal×1000). For the agonist assay, data was normalized using the maximal DAMGO response. Measurements were performed in triplicate and the dose response was fit using nonlinear regression.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 340.47, ALogP 3.17, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): CCCCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIKey: OIRFQCBCVXFUGO-LBPRGKRZSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.39, ALogP 2.85, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): Cc1ccc(-c2ncc3c(n2)N2CCOC[C@@]2(C)C(=O)N3[C@H]2CC[C@H](O)CC2)c2cc[nH]c12
InChIKey: BYZCGCXGJTYMTH-TZPNTHKFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.54, ALogP 3.18, HBA 6, HBD 2, PSA 94.58, QED 0.63
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)CC1
InChIKey: CYOSAPAEFXZWBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 470.6, ALogP 1.84, HBA 5, HBD 1, PSA 104.02, QED 0.73
Compound (SMILES): Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)CC3)cccc12
InChIKey: QLSDFTJXPRAZBZ-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino acids 831-1132, AstraZeneca R&D Boston), or JAK3 (amino acids 781-1124, AstraZeneca R&D Boston) under buffer conditions of 50 mM HEPES pH 7.3, 1 mM DTT, 0.01% Tween-20, 50 μg/ml BSA, and 10 mM MgCl2. JAK enzyme was expressed as N-terminal GST fusion in insect cells and purified by glutathione-affinity and size-exclusion chromatographies. Enzymes were assayed at their approximated high end of physiological ATP concentration of 5 mM, in the presence of inhibitor dosed at 30, 3, 0.3, 0.03, 0.003 and 0 μM final test concentrations.For JAK1, 4 nM of enzyme was incubated with 1.5 μM peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2 (SEQ ID NO:1), Intonation, Boston, Mass.). For JAK2, 0.3 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2 (SEQ ID NO:2), Intonation, Boston, Mass.), For JAK3, 0.1 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NII2 (SEQ ID NO:2), Intonation, Boston, Mass.). Phosphorylated and unphosphotylated peptides were separated and quantified by a Caliper LC3000 system (Caliper Life Sciences, MA) for calculating percent inhibition.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 565.68, ALogP 3.79, HBA 8, HBD 3, PSA 123.32, QED 0.31
Compound (SMILES): O=C(CCCc1ccc(-c2cccnc2)s1)NCc1ccccc1
InChIKey: GCMLSWDVOILJLE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.46, ALogP 4.45, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)O
InChIKey: KZPBISATZBVZGT-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 587.52, ALogP 4.26, HBA 9, HBD 4, PSA 191.91, QED 0.11
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(c3)CCN(C(=O)CO)C4)ncc2C(F)(F)F)CC1
InChIKey: NXRKPNCKZKIFMK-IYBDPMFKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 464.49, ALogP 2.8, HBA 7, HBD 4, PSA 116.4, QED 0.54
Compound (SMILES): Cn1cc(-c2cc(N)nc3[nH]ccc23)c(-c2ccc(F)cn2)n1
InChIKey: RLZXBOYSNLUDLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.32, ALogP 2.75, HBA 5, HBD 2, PSA 85.41, QED 0.6
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)ccc1-c1c(Br)cnn1C.Cl
InChIKey: YEBKPGCSYMVORW-CQVJSGDESA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.36, ALogP 4.31, HBA 4, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(-c3cc(=O)n4c(c3C3CC3)SCC4C(=O)O)on2)cc1.c1c[nH]cn1
InChIKey: DAOJOPLPGSDIEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.53, ALogP 5.08, HBA 6, HBD 1, PSA 85.33, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1Cn2nncc2CNC1=O
InChIKey: KSNMTKCFCCBKIQ-KIHHCIJBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably overexpressing in HEK293 cells assessed as intracellular acumulation of cAMP level incubated for 30 mins measured by microbeta 2 microplate counter analysis
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 649.72, ALogP -2.66, HBA 10, HBD 9, PSA 266.79, QED 0.05
Compound (SMILES): O=C(CCCCCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1)NO
InChIKey: KAPGFTRLFQCRDV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.56, ALogP 3.62, HBA 7, HBD 3, PSA 103.27, QED 0.26
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C(C)C)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: AGTCXVHPFWVGDM-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 661.85, ALogP 5.63, HBA 8, HBD 2, PSA 104.1, QED 0.27
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: WJHQPFNNPMZWJH-RELWKKBWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 488.48, ALogP 1.79, HBA 9, HBD 1, PSA 155.79, QED 0.32
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCc2ccc(CN)cc2)cc1
InChIKey: PEFBUUMYPSQSTG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.67, ALogP 5.37, HBA 7, HBD 3, PSA 94.78, QED 0.25
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2cccc(CN3CCCOCC3)c2C(=O)O)c(C2CC2)c1
InChIKey: INIIJQVYGFIRNI-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) using (5'-AUUGUCA(M6A)CAGCAGC-3') as substrate incubated for 2 hrs by dot-blot assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 496.01, ALogP 6.15, HBA 6, HBD 2, PSA 87.83, QED 0.41
Compound (SMILES): CCn1cc(-c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)cn1
InChIKey: NJHKIOFUCCHDCY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 377.4, ALogP 1.87, HBA 6, HBD 1, PSA 111.18, QED 0.68
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cscn3)nn2)[C@H]1O
InChIKey: GTARISNSLWRIAA-DRRXZNNHSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.38, ALogP 2.48, HBA 10, HBD 3, PSA 113.52, QED 0.52
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(OC(C)(C)C)c2)o1
InChIKey: FCDXSVOXEYHSKY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 614.71, ALogP 5.26, HBA 11, HBD 3, PSA 164.35, QED 0.16
Compound (SMILES): O=c1onc(Cc2ccc(Cl)cc2Cl)n1CC1CCC(F)(F)CC1
InChIKey: BSJOEBCOIWABPA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 377.22, ALogP 4.56, HBA 4, HBD 0, PSA 48.03, QED 0.79
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cn2)[C@H](C)C1
InChIKey: NKGFJEYTXFUJSB-UKRRQHHQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 446.48, ALogP 3.8, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: JCBCTSJJLJYOTH-KRWDZBQOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 403.41, ALogP 3.12, HBA 4, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): N#CCc1cnc(-c2ccc3c(c2)OCCO3)n1-c1ccnc(NC2CCOCC2)n1
InChIKey: DXAYFEKMSRSNLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Measurement of JNK3 Enzyme Activity: First of all, after a substrate was inserted into a prepared base reaction buffer solution (20 mM Hepes (pH 75), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO), a human JNK3 enzyme was added into a prepared substrate solution and then mixed together. As the substrate, ATP (10 μM) and ATF2 (3 μM) were used, among which the ATP was also used as a common substrate. Then, compounds of Examples 1-18 and 25-36, which were dissolved in 100% DMSO, were inserted into an enzyme reaction solution, and then cultured at room temperature for 20 minutes. Then, 33P-ATP was inserted into the above reaction mixture solution to initiate a reaction, then cultured at room temperature for 2 hours, and then an enzyme activity was detected by means of a filter-binding method.Particularly, after each 25 μl of the resulting solution was slowly spotted on P81 paper, it was inserted into a scintillation vial, and washed with 0.75% phosphoric acid four times for 10 minutes each, and with acetone once for 5 minutes. 5 ml of scintillation cocktail was inserted into the above scintillation vial and a resulting signal was read by means of a scintillation counter.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 418.46, ALogP 2.76, HBA 9, HBD 1, PSA 107.11, QED 0.67
Compound (SMILES): COc1ncccc1-c1cnc2ccc(N3CC[C@@H](N(C)C(=O)OC(C)(C)C)C3)nn12
InChIKey: OYWBYXLKQSLVGM-OAHLLOKOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity of AAK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 424.51, ALogP 3.25, HBA 8, HBD 0, PSA 85.09, QED 0.64
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C#N)cc2)C[C@H]1F
InChIKey: DPNRBPUOHMVAFV-RTBURBONSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 411.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.47, ALogP 2.82, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): CN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)N[C@H]3CC[C@H](/N=C(/NC4CCCCC4)SCC4=CSC5=NC(C)(C)CN45)CC3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: SHPVRBXKNBGDES-GTXVXJEKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to Nluc-CXCR4 (unknown origin) stably expressed in HEK293G cells using furimazine as substrate incubated for 2 hrs followed by substrate addition in presence of (6,6-dimethyl-5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl (Z)-N,N'-dicyclohexylcarbamimidothioate by NanoBRET assay
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1046.46
Compound (SMILES): CCNc1cc(N)nc2cc(-n3cccn3)ccc12
InChIKey: SWFNVKLEAJLWAR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.31, ALogP 2.43, HBA 5, HBD 2, PSA 68.76, QED 0.75
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)CCO1
InChIKey: LUBOWXSLYHJEPT-NIYFSFCBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b in cryo-preserved human CD3-positive T cells assessed as increase in IL-2 production preincubated for 1 hr followed by alpha-CD3 coated stimulation for 24 hrs by flow cytometry method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.56, ALogP 3.45, HBA 5, HBD 2, PSA 83.03, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(C#N)cc23)cc1
InChIKey: SWGLUESPXVXCQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of wild type human PI5P4Kbeta expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.39, ALogP 2.71, HBA 7, HBD 1, PSA 95.74, QED 0.79
Compound (SMILES): C[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCCCC2)C(=O)N1)C1CC1
InChIKey: AHKHWBDKVNMZJO-XRPWQCROSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 629.8, ALogP 3.33, HBA 6, HBD 3, PSA 120.08, QED 0.43
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCC2)cc1
InChIKey: USGXQMKELQOFGN-HXUWFJFHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.51, ALogP 3.41, HBA 5, HBD 2, PSA 100.21, QED 0.64
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(OC)cc3cccnc23)cn1
InChIKey: DTVZZAHKTVMGPA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.56, ALogP 4.21, HBA 7, HBD 2, PSA 92.27, QED 0.47
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)C(=O)N(C(C)C)C4)nc2N1C1CCCC1
InChIKey: INSOERIUGCDMID-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 112.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 478.6, ALogP 4.1, HBA 7, HBD 1, PSA 90.9, QED 0.67
Compound (SMILES): Cc1cc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1
InChIKey: QVQHWPLHUNEREE-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 319.41, ALogP 3.15, HBA 6, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCc5cnc(N)nc5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: SPLZQUBXMVIDDQ-PBBNPIHESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.53, ALogP -0.92, HBA 13, HBD 5, PSA 205.14, QED 0.23
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c(F)c1
InChIKey: PDXLABFIWQGDLW-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 265.24, ALogP -0.06, HBA 4, HBD 3, PSA 101.29, QED 0.51
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCN(C(=O)CC5CCN(CCO)CC5)CC4)cc1F)(C3)C2
InChIKey: ONYFXVFGFAYLIT-VQQVVXBWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 597.82, ALogP 4.82, HBA 5, HBD 3, PSA 88.15, QED 0.4
Compound (SMILES): CNc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C
InChIKey: JXEKFWXRNITVMX-LBPRGKRZSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 297.37, ALogP 1.52, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): COCCNC(=N)NCCC[C@H](N)c1nnn[nH]1
InChIKey: ZFXHWUWGYIFYND-ZETCQYMHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in HEK293 cells using ADMA as substrate preincubated for 5 mins
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 256.31, ALogP -1.26, HBA 6, HBD 5, PSA 137.62, QED 0.22
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZUADZDBGZDSSAB-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 2.55, HBA 5, HBD 2, PSA 71.95, QED 0.65
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2Cl)s1)NO
InChIKey: FQGLSHIZYYTQFM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 381.89, ALogP 3.65, HBA 5, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(F)c2)CC1)c1n[nH]c2ccccc12
InChIKey: JUBHIUPHTRPIHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 395.48, ALogP 3.03, HBA 4, HBD 2, PSA 64.26, QED 0.6
Compound (SMILES): COc1cc(C(=O)c2ccn(-c3cccc(S(N)(=O)=O)c3)c2)cc(OC)c1OC
InChIKey: HQGWSNNXBRZSPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 416.46, ALogP 2.38, HBA 7, HBD 1, PSA 109.85, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3F)[nH]c(=O)c2C(=O)NS(C)(=O)=O)cc1
InChIKey: XKZRLKCMFUQCSV-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 554.56, ALogP 5.35, HBA 5, HBD 2, PSA 105.33, QED 0.26
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc(C)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C
InChIKey: WGCGFOZDARLLJO-UWJYYQICSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG assessed as inhibition constant by patch-clamp assay
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.58, ALogP 3.67, HBA 5, HBD 2, PSA 70.39, QED 0.79
Compound (SMILES): COc1cc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)ccc1-c1nc2cc(F)c(F)cc2[nH]1
InChIKey: NFBXUOSSYJJKFK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 526.55, ALogP 6.01, HBA 8, HBD 2, PSA 96.78, QED 0.27
Compound (SMILES): CCc1ncc(-c2nccn2C)c(C2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: ILSKDJFWCIEBNF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 398.51, ALogP 1.48, HBA 7, HBD 0, PSA 76.38, QED 0.76
Compound (SMILES): C=CC(=O)N1CCN2Cc3ccc(-c4c(C)ccc5[nH]ncc45)c(Cl)c3OCCC2C1
InChIKey: UAYRYRGHWFZWPR-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.94, ALogP 4.17, HBA 4, HBD 1, PSA 61.46, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(OCCCN5CCCC5)c(OC)cc34)cc2Cl)c(OC)c1
InChIKey: XWFXAJNJXGILIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 608.1, ALogP 6.61, HBA 9, HBD 2, PSA 116.3, QED 0.17
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)C3CC3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: BGXJJFPQOWNIAF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MOLM-13 cells
Measurement: IC50 = 1276.5 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.49, ALogP 4, HBA 6, HBD 2, PSA 84.73, QED 0.64
Compound (SMILES): FC(F)(F)Oc1ccc([C@H]2C[C@@H](CN3CCCC3)N2Cc2ccccc2OC(F)(F)F)cc1
InChIKey: PDWZVLVPQFNLNB-AZUAARDMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes preincubated for 30 mins followed by NADPH addition by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.44, ALogP 5.9, HBA 4, HBD 0, PSA 24.94, QED 0.47
Compound (SMILES): C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: SYPJZPHHOFYPLO-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F876L mutant (unknown origin) expressed in COS cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 6.08 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.34, ALogP 3.46, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OC(C)(C)O[C@]2(C)CN1CCC(Cc2ccccc2)CC1
InChIKey: OEGYYLQTELLVBC-UTADQONYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 385.59, ALogP 5.29, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): CC(C)(O)Cn1cc(-c2cnc3nc2N[C@H](CO)c2ccccc2OCCCCc2cc(ccc2C#N)N3)cn1
InChIKey: DSSNAGYVGTYAGH-AREMUKBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 539.64, ALogP 4.59, HBA 10, HBD 4, PSA 141.14, QED 0.29
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(NS(=O)(=O)c2ccccn2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: FWAVOHUMWGEFHO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to Monolith TM RED-NHS-labelled BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by MST assay
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 477.52, ALogP 3.98, HBA 7, HBD 2, PSA 118.45, QED 0.4
Compound (SMILES): Cc1ccccc1C1C=C(c2ccccc2)N=C(Nc2nc(N)nc(N3CCOCC3)n2)O1
InChIKey: XCHGLTVNXCKZME-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal GST-tagged human recombinant DPP-9 short form (1 to 863 residues) expressed in Sf9 cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 443.51, ALogP 3.18, HBA 9, HBD 2, PSA 110.78, QED 0.63
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c(F)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: IWBIEKJAAQYGMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 9.83 nM (pChEMBL 8.010000228881836)
Descriptors: MW 599.59, ALogP 7.1, HBA 7, HBD 2, PSA 97.84, QED 0.15
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc5c(c4)COC5)nc3c2)cnc2c1NCCO2
InChIKey: OGBMVXIMELSEES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 411.47, ALogP 4.58, HBA 7, HBD 2, PSA 81.19, QED 0.51
Compound (SMILES): CO[C@@]1(c2cc(C)cc(-n3cc(C4CC4)c4cnc(NC(C)=O)cc43)n2)CCOC1
InChIKey: PHYYZPWEVFCEBC-QHCPKHFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 3.83, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)CC2)c1
InChIKey: QKOGYUWOPZFTRE-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 451.06, ALogP 4.25, HBA 4, HBD 1, PSA 48.05, QED 0.67
Compound (SMILES): COC1CCC(n2c([C@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: SKDNDJWEBPQKCS-YJDKGBRESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) assessed as dissociation constant
Measurement: Kd = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 534.61, ALogP 6.97, HBA 6, HBD 0, PSA 73.39, QED 0.28
Compound (SMILES): CNC(=O)N[C@H]1C[C@H](Nc2cc(C(C)C)nc3ccnn23)C1
InChIKey: COVCMYIGTWHRGT-XYPYZODXSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.38, ALogP 1.72, HBA 5, HBD 3, PSA 83.35, QED 0.8
Compound (SMILES): CC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C12CC3CC(CC(C3)C1)C2
InChIKey: OWCUQTMFJUAAHV-GXHLCREISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 406.56, ALogP 4.32, HBA 5, HBD 2, PSA 66.38, QED 0.75