lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(NC(C)=O)cc1
InChIKey: UWFUUDKUXRSKEG-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 497.97, ALogP 2.87, HBA 9, HBD 2, PSA 119.08, QED 0.37
Compound (SMILES): Cc1c(NC(=O)C(=O)O)cc(C(=O)O)cc1NC(=O)C(=O)O
InChIKey: FQLHRMVHGPVYGK-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.22, ALogP -0.26, HBA 5, HBD 5, PSA 170.1, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(SCc3ccc(Cl)cc3)n12
InChIKey: TVXOVOXQVRWMTI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.88, ALogP 5.2, HBA 5, HBD 0, PSA 30.19, QED 0.48
Compound (SMILES): COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)F)nn1
InChIKey: JVCAULOQATWKKF-LBPRGKRZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: To determine the plasma kallikrein inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of a peptidic plasma kallikrein substrate to determine the enzymatic activity of human plasma kallikrein. Here, plasma kallikrein cleaves from the peptic plasma kallikrein substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the substrate H-Pro-Phe-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 560.92, ALogP 4.13, HBA 8, HBD 2, PSA 134.13, QED 0.33
Compound (SMILES): CSc1ccc(CNC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C)c(F)c5)cc34)C2)cc1
InChIKey: BVMLQGGCAZPZLK-IBGZPJMESA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 490.61, ALogP 4.52, HBA 7, HBD 1, PSA 75.94, QED 0.4
Compound (SMILES): O=C(NCCNC(=O)c1n[nH]c(=O)c2ccccc12)c1cccc(CN2C(=O)CNC2=O)c1
InChIKey: AWTVRWGQKKALHX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 448.44, ALogP 0.13, HBA 6, HBD 4, PSA 153.36, QED 0.3
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccccc2Cl)CC1
InChIKey: ADIKRIYAGSRODZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 533.12, ALogP 6.02, HBA 4, HBD 2, PSA 74.33, QED 0.33
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cccc(Cl)n2)CC1)c1c(F)cccc1Cl
InChIKey: QKVOLMVFNFQLNU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 545.41, ALogP 5.94, HBA 6, HBD 1, PSA 67.35, QED 0.36
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC4CCCCC4)NC3=O)cc21
InChIKey: GCUNCFYJKLSBKK-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 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCN(C[C@H]4CC[C@H](CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)CC4)CC3)cc2OC)ncc1Cl
InChIKey: HKSBXNVKPFTBIG-SHFRUIRLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd > 820 nM (pChEMBL 6.085999965667725)
Descriptors: MW 1019.71
Compound (SMILES): Fc1cccc(CSc2nc(NCC3CC3)c3nn[nH]c3n2)c1F
InChIKey: QGARMTVZEDUHQD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.38, ALogP 3.14, HBA 6, HBD 2, PSA 79.38, QED 0.53
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(C)cc2)=C1C
InChIKey: AMUKZFHPZMRRLR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 427.93, ALogP 4.63, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3[nH]cc(C)c23)c2c1CCCC2
InChIKey: DJQGKWHZFZVKEM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 495.58, ALogP 4.13, HBA 4, HBD 4, PSA 115.54, QED 0.3
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccccc1-c1ccccc1)C(=O)O
InChIKey: QDKAQSWEDSDWIS-QHCPKHFHSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 543.51, ALogP 4.56, HBA 8, HBD 3, PSA 154.61, QED 0.14
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2cccs2)nnc1N
InChIKey: VYBPGHQQKMZNHT-VIFPVBQESA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 260.37, ALogP 2.78, HBA 5, HBD 1, PSA 55.04, QED 0.9
Compound (SMILES): O=c1cccc(CCOc2ccc(Cl)c3ccccc23)[nH]1
InChIKey: AAGTVIDWYDIXDR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 299.76, ALogP 3.8, HBA 2, HBD 1, PSA 42.09, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: BOFJGRVWPKJHDJ-XIQVHWFZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 3408.95
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN)c1
InChIKey: QCQLYQKTDDCRGE-OAQYLSRUSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 604.07, ALogP 5.25, HBA 6, HBD 2, PSA 100.79, QED 0.35
Compound (SMILES): CCn1cc(-c2ccc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3c2)cn1
InChIKey: KECSCOYHPLMGGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.54, ALogP 5.07, HBA 6, HBD 1, PSA 58.87, QED 0.5
Compound (SMILES): N#Cc1cn([C@@H]2O[C@H](C(=O)Nc3ccc4ccc(N5CCC5)nc4c3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: LGHQSFKSGYAABV-CMCWBKRRSA-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 486.49, ALogP 0.9, HBA 11, HBD 4, PSA 175.44, QED 0.32
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)n1
InChIKey: CZQZDBQOEBDNLX-VIFPVBQESA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 338.34, ALogP 2.1, HBA 6, HBD 1, PSA 58.87, QED 0.93
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(I)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NC(=O)c1ccccc1
InChIKey: DXNWPLNLLSVYMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 710.99, ALogP 5.24, HBA 4, HBD 2, PSA 129.58, QED 0.17
Compound (SMILES): CCc1cccc(CC)c1Nc1cccc(NCC(C)C)n1
InChIKey: PZSNGGDSUHKEDC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.45, ALogP 5.02, HBA 3, HBD 2, PSA 36.95, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-n2cc(C(=O)NCc3cccs3)nn2)cc1
InChIKey: WHIYNFCIAFTBMZ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to recombinant human MIF expressed in Escherichia coli BL21 incubated for 10 mins by MST assay
Measurement: Kd = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 403.47, ALogP 3.51, HBA 6, HBD 2, PSA 88.91, QED 0.52
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2ncc3ccc(C)n3c2=O)cc1
InChIKey: SHZBEUUMGJILIG-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 324.38, ALogP 1.99, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): O=C(Cc1cccc(F)c1)N[C@@H](Cc1ccccc1)Cc1nnn[nH]1
InChIKey: RZDXCGUYFFYSCH-INIZCTEOSA-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 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 339.37, ALogP 1.85, HBA 4, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNC(=O)c4ccc(C(F)(F)F)o4)cc4ccccc43)CC2)CC1
InChIKey: MPJOIXWGAIBSAW-GRGXKFILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.62, ALogP 7.03, HBA 4, HBD 1, PSA 50.41, QED 0.38
Compound (SMILES): Cc1cc(-c2cnc(C)nc2C2CCN(C(=O)CN3CCOCC3)CC2)on1
InChIKey: ZVSPHGJOAGJIQC-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 1.79, HBA 7, HBD 0, PSA 84.59, QED 0.79
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cc(F)cc(O)c3Cl)s2)c1=O
InChIKey: IPKHVAGPYCBPJZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.79, ALogP 2.22, HBA 7, HBD 1, PSA 77.12, QED 0.77
Compound (SMILES): NC(=S)N/N=C(\CCN1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIKey: LTKIRNWCTIDLSV-QGOAFFKASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-FR-AMC as substrate preincubated for 20 mins followed by substrate addition and measured for 45 mins by fluorescence analysis
Measurement: IC50 = 8.48 nM (pChEMBL 8.069999694824219)
Descriptors: MW 361.3, ALogP 2.25, HBA 4, HBD 2, PSA 62.88, QED 0.48
Compound (SMILES): CC(=O)Nc1cc2c(-c3cccc(S(=O)(=O)N(C)C)n3)cn(C)c2cn1
InChIKey: RIZRLVOFNUVLSK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 373.44, ALogP 1.84, HBA 6, HBD 1, PSA 97.19, QED 0.75
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: GKNYVICIQGNERP-OBKDMQGPSA-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 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 566.44
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)NCCN(C)C(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: PJDOSMIVVUPROI-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 = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 670.7, ALogP 5.64, HBA 9, HBD 2, PSA 118.68, QED 0.24
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NC[C@@](C)(N)c3ccccc3)nc21
InChIKey: HQMGDAWDSVAUCD-HXUWFJFHSA-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 442.45, ALogP 3.81, HBA 8, HBD 3, PSA 106.57, QED 0.42
Compound (SMILES): Cc1cc(OS(N)(=O)=O)c(Cl)cc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1
InChIKey: CDNLAXLRPYSXIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human 17beta-HSD1 expressed in human T47D cells using [3H]E1 as substrate incubated for 1 hr followed by substrate addition measured after 40 mins in presence of E1 by HPLC analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.93, ALogP 4.09, HBA 6, HBD 2, PSA 123.07, QED 0.59
Compound (SMILES): Cc1cccnc1C1CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: LHIGVMVGEPDNBQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 351.52, ALogP 4.81, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): CO[C@@H]1CCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-AOVYYNQDSA-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 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: SCLFBENJVYRFOD-MWIKTQJPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2126.57
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccsc4)n3n2)CC1
InChIKey: SYANLHMOJTVILO-XUTJKUGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.72, ALogP 4.67, HBA 9, HBD 3, PSA 117.65, QED 0.31
Compound (SMILES): C[C@H](CO)Nc1nc(SCCC2CCCCC2)nc2[nH]nnc12
InChIKey: JTMQTAADNQBXGI-SNVBAGLBSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 336.47, ALogP 2.6, HBA 7, HBD 3, PSA 99.61, QED 0.53
Compound (SMILES): CN1CCC[C@@H](NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)n(C)n2)C1
InChIKey: VSENXHPLLQMMTO-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4/beta2 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.39, ALogP 2.93, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C)CC3)oc2c1
InChIKey: CGVUMXCDMQLGJR-PTGBLXJZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.51, ALogP 2.19, HBA 7, HBD 1, PSA 112.65, QED 0.47
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: MSXHMFVLBIFBAU-AFARHQOCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 549.68, ALogP 4.75, HBA 8, HBD 3, PSA 117.65, QED 0.3
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: TXHVACBUJFXMBD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR assessed as luciferase activity incubated for 24 hrs by cell-based luciferase assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 508.4, ALogP 7.79, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(C#N)cc2)cc1
InChIKey: QPMIGSFLWWFQKQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human recombinant Cav3.2 alpha1 subunit expressed in HEK293T cells assessed as inhibition of calcium influx measured for 300 secs by FLIPR assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 451.55, ALogP 4.48, HBA 6, HBD 1, PSA 91.66, QED 0.46
Compound (SMILES): N[C@@H](CC(=O)N1CCCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)C(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: LNKJWIBGYVFZJE-OPPVXMQOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1327.36
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccc(F)cc2-c2ccccc2)CC1
InChIKey: VMQHOVDFWBZTMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 462.57, ALogP 4.84, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): c1ccc(CN2CCC3(CCN(c4ccccc4)C3)C2)cc1
InChIKey: OWXJZEIXVQAIKV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 292.43, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4cccc(NS(=O)(=O)C5CC5)c4)c3c2)cc1
InChIKey: KGZGNCINQNOVNJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human A549 cells in presence of etoposide by ICW assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 518.64, ALogP 4.28, HBA 6, HBD 3, PSA 108.36, QED 0.31
Compound (SMILES): CC(C)Nc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: LXTLJYQIGWTLHY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.37, ALogP 3.14, HBA 6, HBD 2, PSA 79.38, QED 0.55
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: OPDIGEIKNHAPDL-WNOSKKOXSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.43, ALogP 1.6, HBA 4, HBD 2, PSA 101.73, QED 0.62
Compound (SMILES): CCCCOc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: VLJAAWPTYZNPTG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 397.45, ALogP 5.18, HBA 3, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OCO[C@]2(C)CN1CCC(Cc2ccccc2)CC1
InChIKey: VGSOWHKANVNNDG-RLLPEYFOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 357.54, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2cc(Br)ccc21
InChIKey: OKWFNSLITOYFEC-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 322.2, ALogP 2.88, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCCCCCOc1cccc(COc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(N)=O)c1
InChIKey: ZUGYYQYONNTYHO-VWLOTQADSA-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 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 580.62, ALogP 4.04, HBA 9, HBD 3, PSA 169.63, QED 0.11
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2ncoc2c1
InChIKey: VQAZMVUNBILJGW-ZSOIEALJSA-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 = 6148 nM (pChEMBL 5.210000038146973)
Descriptors: MW 310.36, ALogP 2.58, HBA 5, HBD 2, PSA 79.52, QED 0.84
Compound (SMILES): C#CCCCCCCCCCN(C)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: XVBCFWNSQCHPTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 123.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 507.76, ALogP 8.14, HBA 3, HBD 1, PSA 48.57, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)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](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: CEOXXTVXVWGJAF-XKYIDLKSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 3408.95
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc(-c3ccc4c(c3)OCO4)c2)[C@H]1c1ccccc1
InChIKey: IJWQNCDNGRURFR-DZUOILHNSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of fluorescent probe DAUDA from FABP5 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 492.53, ALogP 5.89, HBA 5, HBD 1, PSA 82.06, QED 0.27
Compound (SMILES): COc1ccc(/N=N/c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2F)c(F)c1
InChIKey: HIMJLDRKJRPJBF-UUQOLVESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in presence of illumination with 380 nm light by fluorescence based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 408.41, ALogP 5.62, HBA 5, HBD 2, PSA 89.07, QED 0.31
Compound (SMILES): O=C(O)CCc1cccc(Oc2ccc(Oc3cccc4cnccc34)cc2C(F)(F)F)c1
InChIKey: YAXVYZJJXRQPCQ-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Competitive binding affinity to N-terminal Nluc-tagged mouse succinate receptor 1 expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 5 mins in the presence of TUG-2384 by BRET assay
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 453.42, ALogP 6.86, HBA 4, HBD 1, PSA 68.65, QED 0.33
Compound (SMILES): Cn1ncc2cccc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)c21
InChIKey: FFESRGFMLQEDRD-CHHVJCJISA-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 374.43, ALogP 3.12, HBA 7, HBD 2, PSA 84.2, QED 0.53
Compound (SMILES): O=C1CCN(c2ccc(OCc3ccc(CN4CCOCC4)cc3)cc2)C(=O)N1
InChIKey: DOENTLHKBSYPJG-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 20 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 2.54, HBA 5, HBD 1, PSA 71.11, QED 0.81
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(Cc2ccco2)C(=O)CC1c1ccc(Cl)cc1
InChIKey: KLOHEWCQJZVILZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.93, ALogP 5.48, HBA 5, HBD 0, PSA 68.98, QED 0.43
Compound (SMILES): CC(O)CC(C(=O)NCc1ccccc1Cl)N(C)CC/C=C/c1ccccc1-c1ccccc1
InChIKey: PONSBHSNGKVFRZ-XNTDXEJSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 477.05, ALogP 5.8, HBA 3, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
InChIKey: IHBJCKGDPMGZOK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.45, ALogP 4.28, HBA 4, HBD 1, PSA 65.54, QED 0.72
Compound (SMILES): O=S(=O)(Oc1ccc(-n2cncn2)cc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: HPSZQTYGEXTGDY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 503.54, ALogP 3.54, HBA 9, HBD 2, PSA 123.77, QED 0.38
Compound (SMILES): Cc1ccc(-c2cncc(-c3ccc(C(F)(F)F)c(F)c3)n2)cc1
InChIKey: MDBSDQVEWRJXFP-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 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 332.3, ALogP 5.28, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): CCN(c1ccc(OCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: YNXRMRGVLDUYIQ-JMKICBMSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1034.31
Compound (SMILES): Cc1cc(C)n2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)ncc12
InChIKey: KAACKHNRJBYSAU-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 358.83, ALogP 2.64, HBA 5, HBD 1, PSA 68.4, QED 0.78
Compound (SMILES): Cn1ncc2c(Nc3cccnc3)nc(NCC3(N)CC3)nc21
InChIKey: DASXPUFMCXOUBA-UHFFFAOYSA-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 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.37, ALogP 1.41, HBA 8, HBD 3, PSA 106.57, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
InChIKey: VDLGAZDAHPLOIR-RLPDZDIMSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to 6x-His-TEV-tagged human MDMX (15 to 111 residues) assessed as dissociation constant by SPR analysis
Measurement: Kd = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1930.28
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCN1CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
InChIKey: OJBZGRZGVKAUHH-CDRRMRQFSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in digitonin-permeabilized HEK293 cells incubated for 10 mins by NanoBRET target engagement assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 795.41, ALogP 6.12, HBA 10, HBD 2, PSA 141.89, QED 0.14
Compound (SMILES): CCC1C(C(=O)NCc2c(O)ccc3cccc(O)c23)NC(C)C1C(C)=O
InChIKey: VMLSUMPPVZBRRT-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to P300 (unknown origin) assessed as dissociation constant
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 370.45, ALogP 2.46, HBA 5, HBD 4, PSA 98.66, QED 0.65
Compound (SMILES): NCCNc1ccnc2cc(F)ccc12
InChIKey: XMFFMFYGVXVIHV-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 205.24, ALogP 1.74, HBA 3, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): O=C(NC12CC3CC(CC(O)(C3)C1)C2)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2.O=CO
InChIKey: VQLVGJZXGNZNIR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 519.69, ALogP 4.02, HBA 5, HBD 3, PSA 90.9, QED 0.55
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3ccsc3)nn2)[C@H]1O
InChIKey: YPLBYIHMHBFKDC-DISONHOPSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 474.39, ALogP 3.09, HBA 9, HBD 3, PSA 100.63, QED 0.52
Compound (SMILES): CNc1ccc2ccc(NC(=O)[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: HGMLMWPDWFQNTK-NWZZKEMCSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 437.44, ALogP 1.84, HBA 9, HBD 4, PSA 140.21, QED 0.38
Compound (SMILES): O=C(O)Cc1ccc(Cl)c(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)nc4s3)CC2)c1
InChIKey: HRTMSLDMZKRFFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha (167 to 468 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 569.05, ALogP 5.89, HBA 7, HBD 1, PSA 78.79, QED 0.36
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2cccc(Br)c2)o1)NO
InChIKey: KCKGAEGEXUENNS-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 = 5.34 nM (pChEMBL 8.270000457763672)
Descriptors: MW 410.27, ALogP 3.29, HBA 5, HBD 3, PSA 104.46, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1cc2cc(Oc3ccc(Cl)cc3Cl)ccc2[nH]1
InChIKey: ZXJFQNZZYDAWIY-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 536.25, ALogP 6.75, HBA 5, HBD 2, PSA 88.26, QED 0.3
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OC2CCNC2)c(Cl)c1Cl.Cl
InChIKey: JCDNZBCBGGOMRE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 397.26, ALogP 2.72, HBA 4, HBD 4, PSA 109.24, QED 0.62
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: UMYSGMXAOXMMGG-NVMNQCDNSA-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 363.46, ALogP 3.01, HBA 4, HBD 2, PSA 62.72, QED 0.79
Compound (SMILES): Cc1cc(-c2cnc(C(C)C)nc2C2CCN(CC(=O)N3CCOCC3)CC2)on1
InChIKey: LYGDFJARPBUTKW-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 413.52, ALogP 2.6, HBA 7, HBD 0, PSA 84.59, QED 0.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CNC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)/C=C/c2csc(n2)[C@H](Cc2ccc(O)cc2)NC(=O)C1=O.[Na+]
InChIKey: SHYDYDCANJQPGE-GJPLNNHUSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro incubated for 4 hrs
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 834.97, ALogP -0.77, HBA 13, HBD 9, PSA 305.18, QED 0.11
Compound (SMILES): c1ccn2c(-c3cncc(NCc4ccc(N5CCCC5)nc4)c3)cnc2c1
InChIKey: WCJJVHYRDUGNFA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 370.46, ALogP 4, HBA 6, HBD 1, PSA 58.35, QED 0.58
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CC[C@](C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: ZQTKOYMWCCSKON-XKXNWSITSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 890.12, ALogP 9.44, HBA 11, HBD 4, PSA 183.03, QED 0.07
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O
InChIKey: SUIQUYDRLGGZOL-RCWTXCDDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87