lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: BXAWZNJJOAWVLG-HNNXBMFYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 404.42, ALogP 2.11, HBA 6, HBD 4, PSA 152.09, QED 0.39
Compound (SMILES): CC1COc2ccc(CNC(=O)N(Cc3ccc(F)cc3)C3CCN(C)CC3)cc21
InChIKey: COCUCIALRJBIJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at human postmortem human brain membrane 5-HT2A receptor assessed as increase in [35S]GTPgammaS binding by liquid scintillation spectrometry analysis
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 411.52, ALogP 4.13, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COCCOc1ccn2c(-c3cc(NCc4ccc(-c5cnn(C)c5)cc4)ncn3)cnc2c1
InChIKey: KGDRSHLTWPCNHK-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 455.52, ALogP 3.83, HBA 9, HBD 1, PSA 91.39, QED 0.34
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1ccco1
InChIKey: VRTHLAHNZMEXEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 355.42, ALogP 2.73, HBA 7, HBD 2, PSA 92.41, QED 0.54
Compound (SMILES): Clc1ccc2nc(CCCN3CCN(c4ccccn4)CC3)sc2c1
InChIKey: KPPBABWZQDMBQM-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 372.93, ALogP 4.1, HBA 5, HBD 0, PSA 32.26, QED 0.67
Compound (SMILES): CCOc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOC)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIKey: FDGBJMSJOCTKFU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 637.67, ALogP 4.14, HBA 11, HBD 2, PSA 132.61, QED 0.22
Compound (SMILES): OC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cccs3)nn2)[C@H]1O
InChIKey: KWLJEAVHTXTLKT-COWMOVNHSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 492.38, ALogP 3.22, HBA 9, HBD 3, PSA 100.63, QED 0.47
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cnn(Cc2ccc(Cn3cccn3)cc2)c1
InChIKey: QNEZAIFSXKLMLC-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 1 mins by fluorometric assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 405.89, ALogP 3.76, HBA 5, HBD 1, PSA 64.74, QED 0.51
Compound (SMILES): C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: SIFNQMMHUWWMKM-VIJAYCRASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition Enzyme In Vitro Assay: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.5 nM and 50 μM, respectively. Reactions were allowed to proceed for 30 minutes at room temperature before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 507.89, ALogP 0.24, HBA 11, HBD 5, PSA 203.14, QED 0.21
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c(OCC3CC3)c2)cc1OC
InChIKey: NOTLODWMIKFGTK-FVJYVREMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki > 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 820.77, ALogP 6.19, HBA 11, HBD 2, PSA 142.73, QED 0.07
Compound (SMILES): CCc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccncc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: KEWCBOPKRHBSPW-QQKFYDJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of androgen receptor degradation in human LNCaP cells incubated for 24 hrs by ELISA
Measurement: EC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 470.66, ALogP 6.05, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): CSc1ccccc1N1CCN(CCCCNC(=O)c2n[nH]c3ccccc23)CC1
InChIKey: CDDJQUNDXVDPCR-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 = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 423.59, ALogP 3.62, HBA 5, HBD 2, PSA 64.26, QED 0.43
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4cccc(C(=O)O)c4)cc23)c1
InChIKey: OGRZTQUEBSXDJP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra TR-FRET assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 372.43, ALogP 4.27, HBA 4, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)c3ccccc3n2)cc1
InChIKey: MTKCAARMMNTGTB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 427.46, ALogP 3.96, HBA 5, HBD 3, PSA 100.55, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)nc1
InChIKey: YDHNVOCAWONJTO-LLVKDONJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 453.4 nM (pChEMBL 6.340000152587891)
Descriptors: MW 463.87, ALogP 2.8, HBA 5, HBD 3, PSA 117.42, QED 0.64
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(N)=O
InChIKey: BWJWQYMEXZGTND-DYYZXQNHSA-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 506.62, ALogP 4.9, HBA 7, HBD 3, PSA 151.17, QED 0.07
Compound (SMILES): COc1cccc(CNCCc2ccccc2)c1OCc1ccccc1
InChIKey: PDCCOTBOASCRAX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.46, ALogP 4.61, HBA 3, HBD 1, PSA 30.49, QED 0.57
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4ccnc5ccccc45)CC3)CC2)c1Cl
InChIKey: VWTCRTQGMATJRY-HCGLCNNCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 505.11, ALogP 5.95, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): O=S(=O)(C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1)N(CC(F)(F)F)c1ccccc1
InChIKey: KVXXNOUZPPJCEE-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 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 568.58, ALogP 4.82, HBA 7, HBD 1, PSA 97.55, QED 0.34
Compound (SMILES): Cc1cc(C#N)ccc1Nc1nccc(C(=O)Nc2cnccc2-c2ccccc2)n1
InChIKey: LYVOHPYWGZFHPE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 406.45, ALogP 4.71, HBA 6, HBD 2, PSA 103.59, QED 0.5
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1NCCCNC(=O)c1ccc2ccccc2c1
InChIKey: RMOFRJDOXDWCHN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 626.72, ALogP 3.84, HBA 10, HBD 4, PSA 167.42, QED 0.13
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2ccc(OC)c3cccnc23)cn1
InChIKey: IYJQKAWJGMTUMA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.56, ALogP 4.21, HBA 7, HBD 2, PSA 92.27, QED 0.47
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4c(c3)OCCO4)cc2)[C@H]1NC(C)=O
InChIKey: WYOMFFPNTMSKMB-HNPKZYAISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 508.62, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.44
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(F)cc3)c2=O)nc2c(C(=O)NC3CC3)cnn12
InChIKey: ZXEHQNGMBCCZMT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin) assessed as enzyme activity by transcreener AMP2/GMP2 FP PDE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.45, ALogP 2.7, HBA 8, HBD 3, PSA 105.35, QED 0.43
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3ccc(C(F)(F)F)c(O)c3)s2)c1=O
InChIKey: GCAATLRRNOCZJN-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 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 383.35, ALogP 2.44, HBA 7, HBD 1, PSA 77.12, QED 0.75
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2cc3scnc3cn2)C(=O)N1
InChIKey: HYHBXFRSVBXAGH-OTUTYVNSSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(C(F)(F)F)c(Cl)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIKey: JSMDGQFATJMXIF-LWHGMNCYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 575.84, ALogP 5.31, HBA 6, HBD 2, PSA 68.18, QED 0.44
Compound (SMILES): C[C@H](NCc1ccc2oc(-c3ccccc3F)cc2c1)C(N)=O
InChIKey: ONVBOGIJUIPBRC-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 5005 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.34, ALogP 3.2, HBA 3, HBD 2, PSA 68.26, QED 0.76
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(F)c(F)c1
InChIKey: JOGDPODKDUCIAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.39, ALogP 4.33, HBA 5, HBD 1, PSA 87.91, QED 0.53
Compound (SMILES): C[C@H]1/C(=C/C=C2C[C@@H](O)C[C@H](O)C2)CCC[C@@H]1c1cccc(CCCC(C)(C)O)c1
InChIKey: WWYZABBIHLRBLV-QOZDGTMRSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human Vitamin D receptor assessed as increase in gene transcriptional activity by luciferase reporter gene based assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 412.61, ALogP 5.44, HBA 3, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccccc1Cl)N2
InChIKey: QHUGHYRRDMQZRA-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 380.84, ALogP 3.56, HBA 6, HBD 3, PSA 91.65, QED 0.49
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: NYTJZFKTUQYXEN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS-7 cells using pNP-TMP as substrate preincubated for 10 mins followed by substrate addition and measured after 35 mins by microplate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 411.52, ALogP 4.61, HBA 4, HBD 1, PSA 72.47, QED 0.73
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3Cl)nc(NCC3(N)CC3)nc21
InChIKey: SNVZMGHMXVTXNP-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 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 361.81, ALogP 2.8, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): NC/C(=C\C(=O)c1ccccc1)c1ccccc1
InChIKey: HAHTYLGIMUMNJY-RVDMUPIBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) measured after 1 hrs by fluorescence based assay
Measurement: IC50 = 19640 nM (pChEMBL 4.710000038146973)
Descriptors: MW 237.3, ALogP 2.91, HBA 2, HBD 1, PSA 43.09, QED 0.66
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(-c2ccc(C(=O)O)cc2)cc1.Cl
InChIKey: WHIVMBKGQXFLSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 214.41 nM (pChEMBL 6.670000076293945)
Descriptors: MW 348.41, ALogP 3.16, HBA 5, HBD 3, PSA 115.12, QED 0.65
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)on2)cc1
InChIKey: XLGDVXHVZFHQQZ-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 305.34, ALogP 3.41, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): COC(=O)NCCc1c(C(O)c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: XCCAGAHPZDYNTN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor stably expressed in human HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 358.83, ALogP 3.8, HBA 3, HBD 3, PSA 74.35, QED 0.65
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(NC[C@H]4CCNC4)nc4ccccc4c32)c1
InChIKey: TYNDCLYNVBQDIY-LMOVPXPDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 390.92, ALogP 4.91, HBA 4, HBD 2, PSA 41.88, QED 0.51
Compound (SMILES): Cc1ccc2oc(SCCC(=O)Nc3ccc(S(=O)(=O)NC(=O)NC4CCCCC4)cc3)nc2c1
InChIKey: YRQORKPKGVKPSD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516.65, ALogP 4.58, HBA 7, HBD 3, PSA 130.4, QED 0.37
Compound (SMILES): CCC(C)CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: DJSXTFVMGSHIQP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 466.51, ALogP 2.21, HBA 5, HBD 1, PSA 95.48, QED 0.6
Compound (SMILES): Cn1c(=O)c2[nH]c(N(CCO)CCO)nc2n(C)c1=O
InChIKey: HYJCKSIEJYZVDY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 283.29, ALogP -2.25, HBA 8, HBD 3, PSA 116.38, QED 0.57
Compound (SMILES): O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)N1CCN(c2ccccn2)CC1
InChIKey: BICBEWYEEOEYFU-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.43, ALogP 0.75, HBA 7, HBD 1, PSA 108.49, QED 0.62
Compound (SMILES): Cn1ncc2c(NC34CC(F)(C3)C4)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: GSLQXSOSEVGGFC-YCMKEVRSSA-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 367.43, ALogP 2.53, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCCC[C@H](NC(C)=N)C(=O)N[C@@H]1NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KWBYYFKCXHSTPA-OUZQGACWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [I125] NDP-alpha-MSH from human MC3R stably overexpressing in HEK293 cells in presence of [I125] labeled NDP-alpha-MSH treated for 40 mins measured by microbeta 2 microplate counter analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 981.18, ALogP -0.55, HBA 11, HBD 15, PSA 371.97, QED 0.04
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3(O)C[C@H]4CNC[C@@H]4C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FULSVSNRHDJVLM-ZEQRLZLVSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 517.55, ALogP 6.71, HBA 3, HBD 3, PSA 69.56, QED 0.28
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)Oc1cc(-c2ccccc2)ccc1C#N
InChIKey: MXZNOPMNXOIECX-ORYMTKCHSA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 533.58, ALogP 6.05, HBA 6, HBD 1, PSA 105.85, QED 0.22
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(SC)cc1
InChIKey: AGOBQBPWEZAJGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 759.7 nM (pChEMBL 6.119999885559082)
Descriptors: MW 444.52, ALogP 4.43, HBA 7, HBD 2, PSA 107.72, QED 0.41
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C4CCOCC4)C5)cc3OC)c12
InChIKey: XESJWGJLVUUJSX-QHCPKHFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 578.76, ALogP 3.96, HBA 11, HBD 3, PSA 136.47, QED 0.31
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2ccn3C2CCCC2)c2c1CCCC2
InChIKey: PHLIRARDJREAHU-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 549.68, ALogP 5.41, HBA 5, HBD 3, PSA 104.68, QED 0.27
Compound (SMILES): CC(=O)NCCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCN(C)CC1
InChIKey: LRIBFTQSIQVDGH-IMIIHFCZSA-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 555.64, ALogP -0.52, HBA 12, HBD 4, PSA 176.89, QED 0.26
Compound (SMILES): CCN1CCC(CN(C(=O)[C@@H]2CCN(Cc3ccccc3)C2)c2ccc(B(O)O)cc2)CC1
InChIKey: ZRIWLLQVBMNVPW-HSZRJFAPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins in presence of beta-mercaptoethanol by Celltiter-glo luminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.4
Compound (SMILES): COc1ccccc1C(=O)c1cn(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIKey: YWAPKXHNFDEYLQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.44, ALogP 4.86, HBA 5, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(Cl)cc1
InChIKey: CKOGSCKQQHBKPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.85, ALogP 4.71, HBA 5, HBD 1, PSA 87.91, QED 0.51
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3)nc21
InChIKey: LSYVWBNRYAVWHA-GKOSEXJESA-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 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 339.45, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): OB1OCc2ccc(-n3cc(COc4ccc(F)cc4)nn3)cc21
InChIKey: QIWCFKBYVRVGLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 185.8 nM (pChEMBL 6.730000019073486)
Descriptors: MW 325.11
Compound (SMILES): Cc1oc2ncn(CCCN3CCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: MDTLMYQHRYFTRJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human DNMT1 assessed as DNA methylation using pdI-pdC DNA as substrate preincubated for 15 mins followed by substrate addition in presence of [3H]-SAM and measured after 150 mins by radioactive methylation assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 460.52, ALogP 1.08, HBA 9, HBD 2, PSA 153.42, QED 0.53
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3cc(F)ccc32)cc1
InChIKey: MDQVOCYXLZNNTB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 329.29, ALogP 1, HBA 5, HBD 3, PSA 104.19, QED 0.49
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(OC)cc2)C[C@@H]1F
InChIKey: VMVPBIZAVRWGHU-RBUKOAKNSA-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 = 1124.9 nM (pChEMBL 5.949999809265137)
Descriptors: MW 411.48, ALogP 2.96, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(CNc4n[nH]c5ccccc45)cc3)CC2)c(Cl)c1
InChIKey: FVZSQWNXOQJHRD-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 = 667.5 nM (pChEMBL 6.179999828338623)
Descriptors: MW 503.99, ALogP 4.44, HBA 5, HBD 2, PSA 90.56, QED 0.41
Compound (SMILES): C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCN(C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
InChIKey: WBMJNGGUHCHFHY-YTCZSSRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of androgen receptor degradation in human LNCaP cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 789.34, ALogP 4.14, HBA 10, HBD 1, PSA 140.61, QED 0.36
Compound (SMILES): CNC(=O)[C@@H]1CC[C@@H](n2c(-c3ccc4cnccc4c3)nc3ccc(C(=O)NCc4cccc(C(N)=O)c4)cc32)C1
InChIKey: UOCCUBNXBUXTNS-ZEQKJWHPSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta by LanthaScreen TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 546.63, ALogP 4.37, HBA 6, HBD 3, PSA 132, QED 0.28
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CCO)cc4ccccc43)CC2)CC1
InChIKey: IOGDKVPBHYKTLL-TYKWCNGQSA-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 = 20.32 nM (pChEMBL 7.690000057220459)
Descriptors: MW 368.57, ALogP 5.03, HBA 3, HBD 1, PSA 28.4, QED 0.8
Compound (SMILES): Cc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(N2CCC3(CCOCC3)C2)cc1
InChIKey: DJWGKYTXNGNPLC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 459.59, ALogP 4.29, HBA 6, HBD 1, PSA 66.51, QED 0.63
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4cnc(-c5ccccc5)s4)CC3)ncnc12
InChIKey: RMCOMZPEYYHXRW-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 514.7, ALogP 3.93, HBA 9, HBD 1, PSA 91.32, QED 0.4
Compound (SMILES): COc1ccc(Sc2c[nH]c3c(=O)[nH]cnc23)c(/C=C/P(=O)([O-])[O-])c1.[Na+].[Na+]
InChIKey: GOBIRGKQQSVRIR-SFKRKKMESA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 379.33, ALogP 2.56, HBA 5, HBD 4, PSA 128.3, QED 0.5
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(CCO)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: OOVWVMNOAHXDHJ-RQXXJAGISA-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 486.53, ALogP -1.39, HBA 12, HBD 5, PSA 176.81, QED 0.28
Compound (SMILES): CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cc(C(F)F)on2)cc1=O
InChIKey: YPTNTTHZSPASJM-UHFFFAOYSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 567.98, ALogP 6.25, HBA 8, HBD 1, PSA 104.18, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: RFZCNTRPTAESFB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG-tagged human recombinant HDAC1 (1 to 482 residues) purified as tubulin complex expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 270.29, ALogP 1.74, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(N4CCN(C)CC4)cc3)nc2c1
InChIKey: RVCUXKFESITCJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.45, ALogP 2.36, HBA 6, HBD 1, PSA 70.69, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@@H](N)c1cccs1
InChIKey: JQBDZKHESMQYIN-LSJOCFKGSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 298.36, ALogP 0.27, HBA 6, HBD 2, PSA 92.86, QED 0.78
Compound (SMILES): CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cncc2ccccc12
InChIKey: BPLNOSFMIIASSJ-UXHICEINSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) incubated for 1 hr by affinity chromatography method
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 526.39, ALogP 4.42, HBA 6, HBD 3, PSA 126.26, QED 0.32
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(C2)CS(=O)(=O)C3)c(C2CC2)c1
InChIKey: WESVMLXVRPRAJO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 420.54, ALogP 3.56, HBA 5, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCCC[C@@H]2C(F)(F)F)[nH]c(=O)c1
InChIKey: IARAUFAUVKBTEM-DGCLKSJQSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human PIK3C3 using PI as substrate by ADP-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 345.36, ALogP 2.52, HBA 4, HBD 1, PSA 48.57, QED 0.89
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)N5CCCN(C(=O)C6CC6)CC5)C4)cc1F)(C3)C2
InChIKey: KPIWENJFYBHLJG-LKOMFGNZSA-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 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 607.82, ALogP 5.38, HBA 4, HBD 2, PSA 84.99, QED 0.46
Compound (SMILES): CN1CC[C@@H](C(=O)Nc2ccc([As](O)O)cc2)C1
InChIKey: WPSDNMUBZQNFOW-SECBINFHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins in presence of beta-mercaptoethanol by Celltiter-glo luminescent analysis
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 312.2
Compound (SMILES): Nc1nc2c(-c3ccc(S(=O)(=O)NC[C@H]4CCNC4)c(S(N)(=O)=O)c3-c3nnn[nH]3)cccc2s1
InChIKey: OGNUJWGQKZUPQB-JTQLQIEISA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Inhibition of VIM1 (unknown origin)
Measurement: IC50 = 0.125 nM (pChEMBL 9.899999618530273)
Descriptors: MW 535.64, ALogP 0.26, HBA 11, HBD 5, PSA 211.73, QED 0.22
Compound (SMILES): C[C@H](CO)Nc1nc(SCC2CCC2)nc2[nH]nnc12
InChIKey: SWJXLTCZFNFAIB-SSDOTTSWSA-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 294.38, ALogP 1.43, HBA 7, HBD 3, PSA 99.61, QED 0.55
Compound (SMILES): C=CC(=O)N1CC[C@@H](N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1
InChIKey: CMFVTAHMZDUCJB-GOSISDBHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin) by filter binding method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 465.52, ALogP 4.13, HBA 7, HBD 2, PSA 98.74, QED 0.43
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CN(C)c3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: AMSZYZPTYQFKPO-ULWUHOHFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 2473 nM (pChEMBL 5.610000133514404)
Descriptors: MW 614.54, ALogP 6.73, HBA 5, HBD 3, PSA 90.9, QED 0.29
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc3ccccc3c2)c(C(F)(F)F)c1
InChIKey: YMSZFTNNHNTUJW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 344.33, ALogP 5.71, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: OAPOXUNWFDOPIW-FSWNHCJHSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha2/beta4 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1362.61
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccccc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: GROWJVVYZNHPQX-KEBDBYFISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 384.42, ALogP 0.87, HBA 7, HBD 3, PSA 145.46, QED 0.44
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCc1ccccc1
InChIKey: HOKPLOVJMNCCSD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 3.8, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)c2cnc(S(=O)(=O)NCCN(C)C)cn2)c2ncccc2c1
InChIKey: KNBJWZDSDIRQRV-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 = 2147 nM (pChEMBL 5.670000076293945)
Descriptors: MW 414.49, ALogP 1.43, HBA 7, HBD 2, PSA 117.18, QED 0.6
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncn(-c4ccc5c(c4)N(S(C)(=O)=O)CC5)c3c2)cn1
InChIKey: RFBKNCGADRVFFD-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 491.62, ALogP 3.74, HBA 7, HBD 0, PSA 80.56, QED 0.35
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccccc1F.Cl
InChIKey: WHMXDESGWMBHBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(CCC(=O)O)C3C)cc1C#N
InChIKey: DKILHKSDIYORLW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 104.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 408.5, ALogP 4.32, HBA 5, HBD 1, PSA 82.79, QED 0.7
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1ccc(Cl)cc1
InChIKey: ZUQJQFADPPEZJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 399.91, ALogP 3.79, HBA 6, HBD 2, PSA 79.27, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: BVQHGFDIIGLBQA-XTORLZRJSA-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 = 15720 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1074.25
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCC[N+](C)(C)C)cc4C3)ccc2O)cc1C.O=C([O-])C(F)(F)F
InChIKey: ZANHVQHQKHZPQQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity HSP90beta (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.65, ALogP 5.4, HBA 4, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(=O)C(C)(C)Oc2cccc(C3CCCN(S(=O)(=O)c4cccc(-c5ccc(C(C)C)cc5)c4)C3)c2)cc1
InChIKey: HYQCGOSZLXOPKA-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human HCT-116 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 717.91, ALogP 6.67, HBA 7, HBD 2, PSA 138.95, QED 0.18
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=O)c4ccccc4)CC3)c3ccccc23)cc1
InChIKey: DBAYOMQZYDSJKV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 455.48 nM (pChEMBL 6.340000152587891)
Descriptors: MW 438.53, ALogP 4.19, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: YEZMGVBTPDYRPO-WSVATBPTSA-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 361.45, ALogP 2.95, HBA 4, HBD 3, PSA 82.17, QED 0.72
Compound (SMILES): CCNc1ccc(C(F)(F)F)c(Nc2c(CC)cccc2CC)n1
InChIKey: SKJCADOMDOUOFV-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 337.39, ALogP 5.4, HBA 3, HBD 2, PSA 36.95, QED 0.74
Compound (SMILES): CCCCCCN(CCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: KYZRZGDNPYMLJD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.65, ALogP 7.29, HBA 3, HBD 0, PSA 21.7, QED 0.23
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)F)cc3)nc(NCC3(N)CCCC3)nc21
InChIKey: VXDUEKGEOCMCHV-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 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 403.44, ALogP 3.39, HBA 8, HBD 3, PSA 102.91, QED 0.56
Compound (SMILES): Cc1nc2ccc(/C=C/CC(=O)NO)cc2c(=O)n1-c1ccccc1
InChIKey: SGZYQEHMEGKVMD-AATRIKPKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 335.36, ALogP 2.6, HBA 5, HBD 2, PSA 84.22, QED 0.57