lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nc2ccccc2c2nc3ccccn3c12
InChIKey: RSOPUKVXFMGVKJ-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.34, ALogP 4.61, HBA 5, HBD 0, PSA 73.33, QED 0.35
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1
InChIKey: NTWSWCKUKINHCE-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 904, ALogP 7.28, HBA 11, HBD 6, PSA 233.68, QED 0.03
Compound (SMILES): CSc1ccc(Nc2ncnc3sc(-c4cccnc4C)cc23)cc1
InChIKey: NZGSFCATMJSTEQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.5, ALogP 5.53, HBA 6, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): Fc1ccc(Cc2cn[nH]c2)nc1-c1cccc(Cl)c1
InChIKey: QBBKCGUNWXKTPQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.73, ALogP 3.86, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Nc1ccc(C(=O)/C=C/c2ccc3cnccc3c2)cc1
InChIKey: YXWGWJGYWSLCIO-KRXBUXKQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 75.87 nM (pChEMBL 7.119999885559082)
Descriptors: MW 274.32, ALogP 3.71, HBA 3, HBD 1, PSA 55.98, QED 0.45
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: FILBHLMAZQOSRM-CWBDRXANSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 600.73, ALogP 5.23, HBA 8, HBD 2, PSA 107.76, QED 0.22
Compound (SMILES): O=C(Nc1nc(Cl)c(Cl)s1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: QKZDYDMZFMHITA-IMTBSYHQSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 373.24, ALogP 4.28, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): N#Cc1ccc(N(CCCc2ccc(OS(N)(=O)=O)c(F)c2)n2cnnc2)cc1
InChIKey: TWNXHIWCALYYMR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 416.44, ALogP 1.77, HBA 8, HBD 1, PSA 127.13, QED 0.59
Compound (SMILES): COC(=O)Nc1ccc(-c2[nH]c(Cn3ccc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)nc2Cl)cc1
InChIKey: ZVXQQMYEGMFRPY-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Enzyme Activity Assay: Human Factor XIa (Haematologic Technologies Inc.) activity was measured at an enzyme concentration of 0.1 U/mL in 150 mM NaCl, 5 mM KCl, 1 mg/mL PEG6000, 50 mM HEPES-NaOH (pH7.4) with 300 μM S-2366 (pyroGlu-Pro-Arg-pNA, Chromogenix).
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 537.37, ALogP 4.41, HBA 9, HBD 2, PSA 132.61, QED 0.33
Compound (SMILES): CC1(C)OB(C(NC(=O)c2cnn(Cc3ccccc3)c2)c2cccc(Cl)c2)OC1(C)C
InChIKey: VRPVNXMPAVISSZ-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 60 mins by fluorometric assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 451.76
Compound (SMILES): O=C(CSc1nnc[nH]1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: UUKXOVBCMOZQNC-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Inhibition of TEAD2 (unknown origin) palmitoylation in the presence of alkyne-palmitoyl-CoA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 368.51, ALogP 4, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CC(=O)N1CCc2c(Cl)cccc21
InChIKey: PRQBPDDBVHPKIP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 195.65, ALogP 2.25, HBA 1, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2C2CCOC2)C1
InChIKey: MWYWHKGOAHOWAR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 474.5, ALogP 2.4, HBA 7, HBD 1, PSA 106, QED 0.49
Compound (SMILES): O=C1C(NCCC2(O)CCN(C(=O)C3CC3(F)F)CC2)=C(Cl)C(=O)c2ncccc21
InChIKey: OGFBLOLLFBNITG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.85, ALogP 1.9, HBA 6, HBD 2, PSA 99.6, QED 0.73
Compound (SMILES): CN(CCN)Cc1cncc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: ADCGCHQRJQDBPX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 5242 nM (pChEMBL 5.28000020980835)
Descriptors: MW 340.47, ALogP 1.97, HBA 5, HBD 1, PSA 54.62, QED 0.84
Compound (SMILES): CCOC(=O)c1nc(N2CCN(c3cccc(Cl)c3)CC2)c2c(C)noc2n1
InChIKey: QJSPKDIPNBZMBX-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 401.85, ALogP 3.08, HBA 8, HBD 0, PSA 84.59, QED 0.62
Compound (SMILES): Cc1ncc(-c2cc3c(cc2NC(=O)c2coc(-c4ccnc(N)c4)n2)CC(C)(C)O3)cn1
InChIKey: CYPMKJAXRLAWNT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.48, ALogP 4.05, HBA 8, HBD 2, PSA 129.05, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc3sccc23)cc1.Cl
InChIKey: YBIVHQMDPMXRLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.34, ALogP 3.39, HBA 5, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): COc1c(CC(C)OC(=O)c2c(C)cc(O)cc2C)c2c3c(CC(C)OC(=O)c4c(C)cc(O)cc4O)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SGWJRVUEKKKZMZ-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of human beta-Catenin/GST-tagged TCF4 (unknown origin) protein-protein interaction incubated for 2 hrs by ELISA assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 848.85, ALogP 6.96, HBA 15, HBD 5, PSA 224.81, QED 0.05
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3ccccc3Cl)ccc2=O)cc1
InChIKey: CQUADSRFFMYFCL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 430.9, ALogP 4.45, HBA 5, HBD 2, PSA 90.01, QED 0.46
Compound (SMILES): Cc1ccc([C@@H]2C[C@@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O.Cl
InChIKey: CQKFXYUMOBQSLF-OSPNZVSRSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 451.57, ALogP 6.48, HBA 3, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): c1ccc(-c2cnc3[nH]cc(-c4cccs4)c3c2)cc1
InChIKey: KRYKIDFQLVDMIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 264.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 276.36, ALogP 4.96, HBA 2, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CCCCCCCC1(c2ccc(N)cc2)CC(=O)NC1=O
InChIKey: UTLWBJJLJWBQSI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 288.39, ALogP 2.91, HBA 3, HBD 2, PSA 72.19, QED 0.46
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: FQPHJFSSJZDMQX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by AlphaLISA assay relative to control
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 556.06, ALogP 6.69, HBA 6, HBD 2, PSA 104.47, QED 0.21
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CC(F)C5)cn4)sc23)c(F)c1
InChIKey: CQWBCJBPUQVZMH-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 683.71, ALogP 7.38, HBA 9, HBD 1, PSA 98.58, QED 0.16
Compound (SMILES): NC12CC3CC(C1)CC(NCC(=O)N1Cc4ccccc4C1)(C3)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZQUMUXSGKIACDN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 325.46, ALogP 2.17, HBA 3, HBD 2, PSA 58.36, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCn2cc(-c3ccc4c(c3)CCCC4)nc2[C@@H]1CC1CCCCC1
InChIKey: SKHGPBDUAQYJAL-RZDWPUGNSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of human AT1R expressed in HEK293 cells using luciferase as substrate incubated for 1 hr followed by addition of angiotensinII and substrate by BRET assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.68, ALogP 5.66, HBA 4, HBD 1, PSA 64.15, QED 0.6
Compound (SMILES): O=C(O)Cc1c(O)c(F)cc2c1-c1ccc(F)cc1C21NC(=O)NC1=O
InChIKey: MVPJMEDWDFMGBJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 360.27, ALogP 1.36, HBA 4, HBD 4, PSA 115.73, QED 0.6
Compound (SMILES): Cc1cc(N2CCC3CCN(C)CC32)nnc1-c1ccc(C#N)cc1O
InChIKey: JZAUDSVZINNTNL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in pyroptosis preincubated with compound for 3 hrs followed by nigericin stimulation and measured after 1 hrs by resazurin dye based plate reader analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 349.44, ALogP 2.56, HBA 6, HBD 1, PSA 76.28, QED 0.9
Compound (SMILES): C=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: WMCVUOLYAYXOSX-ISWKXVRNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: 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 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. 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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 519.9, ALogP 0.4, HBA 11, HBD 5, PSA 203.14, QED 0.15
Compound (SMILES): CCN(C)c1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: FPOSPBCZUZYGID-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 325.42, ALogP 1.93, HBA 7, HBD 2, PSA 84.89, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
InChIKey: QZRCBSZIUVCEFS-UHGNVJDSSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 14660 nM (pChEMBL 4.829999923706055)
Descriptors: MW 1922.15
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCCN(C)CC4)c(OC)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: JAZATXJDPGDNLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 604.12, ALogP 4.11, HBA 10, HBD 4, PSA 142.15, QED 0.2
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(C(=O)N2CCCCC2)cn(C)c1=O
InChIKey: AUCGDESGMDBTDG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 12430 nM (pChEMBL 4.909999847412109)
Descriptors: MW 383.45, ALogP 2.34, HBA 5, HBD 1, PSA 80.64, QED 0.86
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccccc4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: PJHNQVWNIKALTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 558.05, ALogP 5.47, HBA 9, HBD 4, PSA 134.67, QED 0.2
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccnn4C)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: JVCNXAORTVNADE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 552.04, ALogP 5.33, HBA 9, HBD 2, PSA 115.66, QED 0.25
Compound (SMILES): CC(=O)NCCc1c(C(O)c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: IKMAOHBEEBJHDW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.83, ALogP 3.58, HBA 2, HBD 3, PSA 65.12, QED 0.66
Compound (SMILES): CC(C)(C)CNCc1ccc2nc(Cn3cc(-c4cc(Br)cc5[nH]ncc45)nn3)cn2c1
InChIKey: REDSYDPWSCATDO-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 6.69 nM (pChEMBL 8.180000305175781)
Descriptors: MW 493.41, ALogP 4.42, HBA 7, HBD 2, PSA 88.72, QED 0.37
Compound (SMILES): Fc1ccc(C(c2cc3ccccc3o2)n2cnnn2)cc1
InChIKey: ZVKLSRSZWYTMDL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2167.7 nM (pChEMBL 5.659999847412109)
Descriptors: MW 294.29, ALogP 3.2, HBA 5, HBD 0, PSA 56.74, QED 0.58
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: NFWLCSRZYLNMRU-PUHABZHSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity against mouse MC1R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 771.66, ALogP -0.1, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): Cc1nc(-c2ccc(-c3ccccc3)c(C#N)c2)[se]c1C(=O)O
InChIKey: DJWSKQZSUPNTPC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO using xanthine as substrate assessed as decrease in uric acid level measured after 30 mins by microplate reader analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 367.27
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4C[C@H](O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: YTXKMZOGMURVMI-PYOAPYPISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 429.44, ALogP -1.33, HBA 11, HBD 5, PSA 173.57, QED 0.34
Compound (SMILES): Cn1ncc2c(N[C@H]3C[C@H](F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: VQNKLBWLQSOGND-YDHLFZDLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.42, ALogP 2.39, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4ccn(C)n4)nc3c2)cnc2c1NCCO2
InChIKey: IMTUANACAFKGCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 388.44, ALogP 2.86, HBA 9, HBD 3, PSA 115.8, QED 0.46
Compound (SMILES): N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: KDDPNNXAZURUGP-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 428.33, ALogP 3.87, HBA 7, HBD 2, PSA 91.45, QED 0.64
Compound (SMILES): C=CC(=O)N1CCN2Cc3cc(C(F)F)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1
InChIKey: NDUKOBGPGCCIKV-CYBMUJFWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.86, ALogP 4.38, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCc1ccc([C@H](C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)c2cc(OC)c(OC)c(OC)c2)s1
InChIKey: XOWRDKFVISJWEW-XDPFUSSXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 775.92, ALogP 7.25, HBA 11, HBD 1, PSA 139.29, QED 0.1
Compound (SMILES): CNCCN(C)Cc1cncc(-c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)c1
InChIKey: QMKPYFKMDWEETJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.57, ALogP 3.51, HBA 5, HBD 2, PSA 74.33, QED 0.55
Compound (SMILES): CN(CC/C=C/c1ccccc1-c1ccccc1)C(CO)C(=O)NCc1ccc(F)cc1
InChIKey: QLFCWKOBGHTBLK-KPKJPENVSA-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 432.54, ALogP 4.51, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(Cl)c(O)cc2OC)cc1
InChIKey: GJALPJGAJNJRIW-VMPITWQZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 11040 nM (pChEMBL 4.960000038146973)
Descriptors: MW 318.76, ALogP 3.96, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3ncsn3)nn2)[C@H]1O
InChIKey: LFIRTILFTSHBRZ-WZYWGQKZSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin 1 assessed as dissociation constant incubated for 30 mins in presence of TDGA probe by fluorescence polarization assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.37, ALogP 1.88, HBA 11, HBD 3, PSA 126.41, QED 0.51
Compound (SMILES): O=C1NC(N[C@@H]2CCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JXQZHHAAJMQJKU-PZHUPROXSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): N#Cc1ccc2c(CCNc3ccc(S(F)(F)(F)(F)F)cc3C(=O)O)c[nH]c2c1
InChIKey: DODVGTHDEMMYPW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 431.39, ALogP 6.05, HBA 3, HBD 3, PSA 88.91, QED 0.41
Compound (SMILES): O=C(Nc1cccc2ncn(CC3CC3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: GNAINSJZDSTWLB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.25, ALogP 4.07, HBA 5, HBD 2, PSA 84.22, QED 0.69
Compound (SMILES): Clc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4sccn34)nn2)cc1
InChIKey: NCNBSODTUMOWHP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.33, ALogP 5.68, HBA 6, HBD 0, PSA 48.01, QED 0.37
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC#N)c4)ccc32)cc1OC
InChIKey: CAWABSRZIMATJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 430.47, ALogP 3.18, HBA 8, HBD 1, PSA 106.99, QED 0.48
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCc2ccc(NC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)cc1Cl
InChIKey: HEUIUYZNFMLFDB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 646.23, ALogP 8.24, HBA 6, HBD 3, PSA 113.69, QED 0.14
Compound (SMILES): N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4CCC[C@H]5NCC[C@H]54)c23)c1
InChIKey: GFEVOBQWEKTOLR-HUUCEWRRSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 378.87, ALogP 3.48, HBA 5, HBD 2, PSA 80.63, QED 0.71
Compound (SMILES): COc1ccccc1Cn1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c1=O
InChIKey: SVETYOAPFOPGMZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.31, ALogP 4.72, HBA 6, HBD 2, PSA 93.45, QED 0.44
Compound (SMILES): O=C1c2ccc(F)cc2CN1[C@@H]1CCCC[C@]1(O)C(F)(F)F
InChIKey: CWJWYHOMIFRSIU-TZMCWYRMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.28, ALogP 3.02, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): OCC(CO)Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)n2)n1
InChIKey: YBHCSYSMWLYGNC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 489.38, ALogP 3.56, HBA 9, HBD 5, PSA 128.11, QED 0.3
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)[C@@H](C)C1
InChIKey: LLXUFTFQOVBHRV-YOEHRIQHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 445.49, ALogP 4.41, HBA 4, HBD 3, PSA 73.05, QED 0.54
Compound (SMILES): CC(=O)N1CCc2ccc(Cl)c(Cl)c21
InChIKey: WXWHRVSCTBRAGA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 230.09, ALogP 2.9, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): NC1CCC2(C=Cc3ccc(Cl)cc3O2)CC1
InChIKey: XBNDWTZPGUHFNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.74, ALogP 3.39, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): O=c1[nH]c(-c2ccccc2)nc2cc(O)c(O)c(O)c12
InChIKey: IKAPYBUWWOLTKK-UHFFFAOYSA-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) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 1372 nM (pChEMBL 5.860000133514404)
Descriptors: MW 270.24, ALogP 1.71, HBA 5, HBD 4, PSA 106.44, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(NC(C)c3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C(C)C)n[nH]1
InChIKey: NSWHOKQEFLTDFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 566.02, ALogP 6.54, HBA 8, HBD 4, PSA 125.44, QED 0.17
Compound (SMILES): O=C(NCc1cn2cc(CNCC3C4CC3C4C(F)(F)F)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: VMXZUPRHNZICNM-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 496.49, ALogP 2.81, HBA 7, HBD 2, PSA 92.8, QED 0.41
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cncc(-c5ccccc5)c4)C3)c2)CC1
InChIKey: ULKQLWKSTIWDGM-QFIPXVFZSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 484.6, ALogP 3.39, HBA 6, HBD 1, PSA 81.67, QED 0.6
Compound (SMILES): CS(=O)(=O)c1sc(-c2ccc(F)c(F)c2)c2c1[C@H](O)C(F)(F)CC2
InChIKey: FWKQVEJQEQRFGU-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.38, ALogP 3.71, HBA 4, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1F
InChIKey: XIJAEUMCOQZYHM-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 604.46, ALogP 6.54, HBA 6, HBD 2, PSA 113.45, QED 0.2
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1
InChIKey: AQKQUMTYVMOUJJ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 588.4, ALogP 4.68, HBA 7, HBD 6, PSA 181.97, QED 0.17
Compound (SMILES): Cc1nc2nc(C)c(CCNC(=O)c3ccc(-c4ccccc4)cc3)c(C)n2n1
InChIKey: ALGGRBUPTOZUNI-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.47, ALogP 3.69, HBA 5, HBD 1, PSA 72.18, QED 0.57
Compound (SMILES): COc1cc(C(C)C(=O)O)ccc1-c1cccc(C(F)(F)F)c1
InChIKey: VETKCCXTZNZVKE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 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 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 324.3, ALogP 4.57, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2cncnc2)CC1
InChIKey: JGZJEJCEBPKESD-DUXPYHPUSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 402.36, ALogP 1.8, HBA 6, HBD 0, PSA 84.86, QED 0.73
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: ZVVOQZSWKRKBQX-BVBHFADKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.53, ALogP 1.69, HBA 6, HBD 3, PSA 122.83, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC[C@@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: SNAXHHZZWGGTDG-JOCHJYFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.54, ALogP 5.25, HBA 3, HBD 2, PSA 85.91, QED 0.46
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccco2)n1
InChIKey: JSGSSMHMVOQBFV-CQSZACIVSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 361.47, ALogP 3.46, HBA 6, HBD 1, PSA 67.6, QED 0.9
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(F)cc4)o3)[C@H]2SC1
InChIKey: RYGCTZRAXJRLHP-OXQOHEQNSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.44, ALogP 2.54, HBA 6, HBD 2, PSA 109.08, QED 0.63
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(F)cc1
InChIKey: RLLYGUACXVTUPR-NSHDSACASA-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 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 314.32, ALogP 1.51, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): CCOc1ccc(Nc2nnc3c4c(cccc24)NC(=S)N3Cc2ccccc2)cc1
InChIKey: LZBDKDRVMCDXIA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.53, ALogP 5.49, HBA 5, HBD 2, PSA 62.31, QED 0.39
Compound (SMILES): CS(=O)(=O)C1CC[C@@](F)(C(=O)NCc2ccc(Cl)cc2Cl)c2cccnc21
InChIKey: IZLPVZRBYUZNIS-PKHIMPSTSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibition of rat P2X7 receptor transfected in HEK293 cells by calcium influx assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 431.32, ALogP 3.75, HBA 4, HBD 1, PSA 76.13, QED 0.8
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)n[nH]1
InChIKey: MLGTYDVBMQGWKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 764.8, ALogP 3.67, HBA 13, HBD 4, PSA 186.37, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N1CC2(CCC2)C[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: DCPLABGBVGUVKB-KKUMJFAQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.48, ALogP 1.38, HBA 5, HBD 2, PSA 104.81, QED 0.69
Compound (SMILES): CCCCn1ncc2cc(C(=O)Nc3ccc4[nH]c(CN5CCC[C@@H]5C)nc4c3)ccc21
InChIKey: RDGNAEQRUQACNC-KRWDZBQOSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.56, ALogP 4.95, HBA 5, HBD 2, PSA 78.84, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cc2)CC1
InChIKey: LYYKJBQTIFDJMU-UNOMPAQXSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3427 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.53, ALogP 2.99, HBA 7, HBD 2, PSA 72.86, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCCC(=O)NO)nc(-c2cccnc2)n1
InChIKey: MPQGVBMJVACFBB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 2.48, HBA 7, HBD 3, PSA 103.27, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](OCc2cn([C@@H]3[C@H](O)[C@@H](O)[C@H](c4cn([C@H]5[C@H](O)[C@@H](O)[C@H](n6cc([C@@H]7O[C@H](CO)[C@@H](n8cc(CO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[C@H](O)[C@H]7O)nn6)O[C@@H]5CO)nn4)O[C@@H]3CO)nn2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: VSDJVODUXIZSKO-KLFXLRMESA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1092.98
Compound (SMILES): CSCC[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIKey: ZKVRJAYHSPDNHQ-YYFQZIEXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal recombinant SARS-CoV-2 main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 and AcSGFRXMAFPS-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured for 30 mins by SPE-MS analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 476.57, ALogP 2.32, HBA 5, HBD 2, PSA 102.3, QED 0.59
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2ccc(=O)n3CCOCCO)CC1
InChIKey: OJFVVYNYENFTDJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 547.58, ALogP 3.98, HBA 7, HBD 3, PSA 108.72, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNCc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)C1
InChIKey: ABPGVBBCLKFHFR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 545.64, ALogP 3.01, HBA 9, HBD 2, PSA 122.34, QED 0.37
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: PSLVYMOQZYJOOS-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) 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 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 454.61, ALogP 4.6, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cc(-c2ccc(CN[C@H](C)c3ccc(C)cc3)o2)ccc1Cl
InChIKey: RGGNIXXTHFOMEG-PIIWDFAUSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of N-terminal Hexahistidine-GST-tagged human ATAD2 bromodomain expressed in Escherichia coli BL21 (DE3) Rosetta cells incubated for 1 hr by FRET analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 575.07, ALogP 5.75, HBA 6, HBD 3, PSA 126.51, QED 0.15
Compound (SMILES): CNC(C)C(=O)c1ccc2occc2c1
InChIKey: GKZGRACLZFHCFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5HT1B receptor in forskolin induced CHO-K1 cells incubated for 60 mins by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 203.24, ALogP 2.22, HBA 3, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): O=C1COCC2Cc3ccccc3N12
InChIKey: UCFIGRUFBMMQPL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 189.21, ALogP 0.97, HBA 2, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC(C)(O)[C@H](F)CNC1=C(Cl)C(=O)c2ccc(N3CCC(F)(F)C3)nc2C1=O
InChIKey: WTNXGPFUKLSEJW-SNVBAGLBSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 417.82, ALogP 2.46, HBA 6, HBD 2, PSA 82.53, QED 0.77