lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnc3ccc(-c4ccccc4)nn23)c1
InChIKey: BAYSJFNLHDOSON-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 355.32, ALogP 4.96, HBA 4, HBD 0, PSA 39.42, QED 0.52
Compound (SMILES): CN(c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1)C(C1CC1)C(F)(F)F
InChIKey: DOMVMISAWONYOX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 392.39, ALogP 2.86, HBA 8, HBD 2, PSA 97.78, QED 0.69
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: YFULYXIUVIKOLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 471.54, ALogP 4.83, HBA 7, HBD 1, PSA 90.52, QED 0.45
Compound (SMILES): N[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)C1
InChIKey: VQBHHVIUAXNAOC-JOCHJYFZSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 436.52, ALogP 4.98, HBA 5, HBD 1, PSA 76.77, QED 0.43
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)nc23)cc1OC
InChIKey: OWOSQKHAXYRPJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 429.52, ALogP 4.06, HBA 6, HBD 1, PSA 66.51, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(Cc2ccco2)C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: OWEYOLNPFYCCIR-MKLINRJFSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 572.64, ALogP -0.01, HBA 9, HBD 5, PSA 204.58, QED 0.2
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Nc3ccc(F)c(Cl)c3)c2)cc1O
InChIKey: ILSRWNQGDYIHOS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.76, ALogP 4.69, HBA 4, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): Cc1cc(-n2cc(CN3CC(O)C(c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIKey: XMXMJGSOOVNURM-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.48, ALogP 2.39, HBA 8, HBD 1, PSA 104.27, QED 0.64
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(O)cc2)n1)C(=O)NCc1ccccc1
InChIKey: QOTBHKUABHMCMR-SANMLTNESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 583.09, ALogP 5.09, HBA 5, HBD 6, PSA 142.99, QED 0.06
Compound (SMILES): COc1ccc(-c2nc(N)c3ccccc3n2)cc1.Cl
InChIKey: CDBSBVLXKIPRPP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 35 mins by EROD assay
Measurement: IC50 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 1, PSA 61.03, QED 0.76
Compound (SMILES): CCC[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: GAXBYFAKJXLVSV-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 393.47, ALogP 1.96, HBA 6, HBD 2, PSA 108.83, QED 0.5
Compound (SMILES): CC(C)n1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(-c4cn(C5CCN(C)CC5)c5ncnc(N)c45)c(F)c3)nccc21
InChIKey: ZYLCHOLFKWVYHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 620.71, ALogP 6.93, HBA 9, HBD 2, PSA 106.89, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(CCCCNC(=O)Nc1ccccc1)NC(=O)Nc1ccc(Br)cc1)CC2
InChIKey: UOZOUJHGMRANHV-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 638.56, ALogP 5.53, HBA 5, HBD 4, PSA 121.03, QED 0.21
Compound (SMILES): CN1CCN(c2nc3c(C(F)F)c(Br)c(Br)cc3n2C2CCOCC2)CC1
InChIKey: SONQRTMFYJXMDT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 508.21, ALogP 4.6, HBA 5, HBD 0, PSA 33.53, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: XFXZFYHZEFEODL-VIJSPRBVSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 542.64, ALogP 1.58, HBA 5, HBD 4, PSA 141.83, QED 0.31
Compound (SMILES): CNC(=O)/C=C/c1cc(O)ccc1/C=C/c1cc(O)cc(O)c1
InChIKey: ZAGLLJXDSACOGW-QGZVWANCSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 311.34, ALogP 2.73, HBA 4, HBD 4, PSA 89.79, QED 0.52
Compound (SMILES): Cc1cccc(OCc2cc(Cl)cc(-c3cc(-c4c[nH]c(=O)[nH]c4=O)cn(-c4cccnc4)c3=O)c2)c1
InChIKey: HTIBMQXKUICLER-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 512.95, ALogP 4.48, HBA 6, HBD 2, PSA 109.84, QED 0.35
Compound (SMILES): O=C(O)CCCCOc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(Cc2cccc(F)c2)C3=O)cc1
InChIKey: XIOYQRZYABTIMK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 5-FAM/QXLTM peptide as substrate by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.51, ALogP 4.44, HBA 5, HBD 2, PSA 113.01, QED 0.29
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCCN3CCOCC3)c2)n1
InChIKey: WAPZERLQVJLZSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 28.79 nM (pChEMBL 7.539999961853027)
Descriptors: MW 447.95, ALogP 2.4, HBA 9, HBD 2, PSA 97.2, QED 0.57
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)NCCNC(=O)c3ccc(-c4c[nH]c(=O)[nH]c4=O)nn3)cc2Cl)cccc1-c1ccccc1
InChIKey: DSJJDPPPWBCNRJ-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 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 813.31, ALogP 5.59, HBA 10, HBD 5, PSA 203.98, QED 0.08
Compound (SMILES): Cc1n[nH]c2cc(-c3ccc4nn(C)cc4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c12
InChIKey: IYLWFXCIEGWANY-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.41, ALogP 4.18, HBA 6, HBD 1, PSA 77.73, QED 0.47
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Cn3c(-c4nonc4N)nc4ccccc43)cc2)CC1
InChIKey: QZYIXEPVLDCDPS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 460.5, ALogP 1.69, HBA 9, HBD 2, PSA 135.41, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCNC(=N)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: PMLVTAUALHGTDV-NVRCGLLASA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 695.81, ALogP -4.67, HBA 15, HBD 13, PSA 356.43, QED 0.04
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCc1ccncc1)OC2
InChIKey: GRUCUSWLGHVBEY-WEURZCKHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 100.1 nM (pChEMBL 7)
Descriptors: MW 437.54, ALogP 2.8, HBA 6, HBD 2, PSA 88.88, QED 0.56
Compound (SMILES): N[C@H](CNS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: DBLBEGFFNCSVDD-CQSZACIVSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 276.36, ALogP 1.66, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): c1ccc(-c2nc(CCc3nnn[nH]3)oc2-c2ccccc2)cc1
InChIKey: FJWZYSDHVHETAJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 317.35, ALogP 3.31, HBA 5, HBD 1, PSA 80.49, QED 0.61
Compound (SMILES): CC(C)(O)c1cc2nn(CCCCCNCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: RKDBBXGRXIYXMB-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 762.79, ALogP 4.59, HBA 11, HBD 5, PSA 187.65, QED 0.08
Compound (SMILES): COc1cc(F)c(-c2ccc(C(=O)O)cc2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: UFBDMNZLTQTYHG-CKBSVJSLSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 634.6, ALogP 5.28, HBA 6, HBD 3, PSA 138.87, QED 0.29
Compound (SMILES): Nc1cc(F)ccc1NC(=O)CCCN1C(=O)C/C(=C\c2ccccc2)C1=O
InChIKey: KSVOKZBTNQEFMV-RVDMUPIBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 231.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 381.41, ALogP 2.97, HBA 4, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN=C(N)N)cc3)nc3ccccc3c2[nH]1
InChIKey: QFTJXNRZZRUMOH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 551.78, ALogP 7.89, HBA 4, HBD 4, PSA 118, QED 0.05
Compound (SMILES): CC(C)n1cnnc1-c1nc(NC(=O)c2cc3c(cc2F)CNCc2nc(C4CC4)cn2-3)cs1
InChIKey: LENZKZRYQJBGCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 478.56, ALogP 4.04, HBA 9, HBD 2, PSA 102.55, QED 0.45
Compound (SMILES): Nc1nc(-c2cccs2)nc2[nH]c(-c3cccs3)nc12
InChIKey: YLJZJILCUFFMCQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 299.38, ALogP 3.39, HBA 6, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): CCOc1cc2nc(CCCOC)cn2cc1NC(=O)c1cccc(C(F)F)n1
InChIKey: CIDWVFVGUHTFBL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 404.42, ALogP 3.9, HBA 6, HBD 1, PSA 77.75, QED 0.55
Compound (SMILES): CCCOc1cc(F)cc(S(=O)(=O)N(C)C[C@@H](N)c2cccc(N(C)C)c2)c1
InChIKey: HIRXOCMEITWNEO-HXUWFJFHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.53, ALogP 3, HBA 5, HBD 1, PSA 75.87, QED 0.69
Compound (SMILES): OC(C1=NC(c2ccc(Br)cc2)NN1)c1ccccc1Br
InChIKey: FBFBKLIYBLHVDY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 411.1, ALogP 3.45, HBA 4, HBD 3, PSA 56.65, QED 0.73
Compound (SMILES): Cc1c(Nc2cc(Cc3ccc(F)cc3)ccn2)cccc1C(=O)NCCO
InChIKey: ACGSOVKNYZBNOW-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 379.44, ALogP 3.59, HBA 4, HBD 3, PSA 74.25, QED 0.59
Compound (SMILES): N#Cc1c(N)nc(N)nc1N[C@H](c1cn(-c2cccnc2)c2nccc(Cl)c12)C1CC1
InChIKey: YTLUQKXLLIETMM-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 431.89, ALogP 3.46, HBA 9, HBD 3, PSA 144.35, QED 0.44
Compound (SMILES): COC(=O)C(CCSC)NC(=O)CCNC(=O)c1cc2ccccc2oc1=O
InChIKey: NIOLEHKHIUVOIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 406.46, ALogP 1.32, HBA 7, HBD 2, PSA 114.71, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1
InChIKey: YFDASBFQKMHSSJ-XMMPIXPASA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 446.42, ALogP 5.5, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CC(C)[C@H]1C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccc(cc23)CCCCCN1C(=O)c1cc2ccc(C(F)(F)F)cc2[nH]1
InChIKey: IAUFKKQDRKUDQW-RYRLNICXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 591.63, ALogP 5.39, HBA 4, HBD 2, PSA 109.3, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc(N)c3ccccc3n2)cc1.Cl
InChIKey: KFIYXDJGMIBSOY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 35 mins by EROD assay
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 235.29, ALogP 3.19, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): O=C1N(c2cncc3ccccc23)C(=O)C2(CC(C3CCC3)C2)N1Cc1ccn[nH]1
InChIKey: HLLAHIKTNNUODO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease assessed as hydrolysis of quenched fluorogenic substrate
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 401.47, ALogP 3.88, HBA 4, HBD 1, PSA 82.19, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1cccnc1
InChIKey: XRHSAMQOVYBIQZ-UWDVWBIHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 562.64, ALogP 3.52, HBA 6, HBD 3, PSA 126.49, QED 0.26
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3ccc(S(N)(=O)=O)cc3F)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: MMSCCMDRSZEVSZ-PDOICOKGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 246.3 nM (pChEMBL 6.610000133514404)
Descriptors: MW 565.61, ALogP 0.97, HBA 7, HBD 5, PSA 188, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc(/C(=C(/C)c2ccc(Cl)cc2)c2ccccc2)cc1
InChIKey: RABMVVODLIKPSL-QJOMJCCJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 419.91, ALogP 5.82, HBA 3, HBD 1, PSA 55.4, QED 0.32
Compound (SMILES): CC1(N)CCN(C(=O)c2ccc(Sc3ccccc3C(F)(F)F)o2)CC1
InChIKey: PWUPDANRMVHBJM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length 6His-tagged wild type recombinant human SHP2 transfected in Escherichia coli BL21 Star (DE3) cells using DiFMUP as substrate preincubated for 40 mins in presence of bisphosphorylated IRS-1 peptide followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 384.42, ALogP 4.4, HBA 4, HBD 1, PSA 59.47, QED 0.85
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC3(CC(N4CCCC4c4ccccc4C4CC4)C3)C2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: FXZNVBFTWMCAIT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 832, ALogP 7.9, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2cccc3[nH]ccc23)CC1=O
InChIKey: MTWAYEABECQOJN-VBKFSLOCSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 325.41, ALogP 2.22, HBA 4, HBD 2, PSA 65.2, QED 0.5
Compound (SMILES): Cc1cc(CNC[C@@H]2CCNC(=O)C2)ccc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: OUOZZTLCSMEGMB-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 459.55, ALogP 3.01, HBA 6, HBD 3, PSA 97.28, QED 0.53
Compound (SMILES): Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)s1
InChIKey: HJIRNKSTJOICTI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.51, ALogP 4.51, HBA 5, HBD 0, PSA 46.84, QED 0.51
Compound (SMILES): NCC(=O)NCCCCCn1nnc(-c2ccccc2)n1
InChIKey: QPOIHWQNKXYOOX-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.36, ALogP 0.59, HBA 6, HBD 2, PSA 98.72, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)s1
InChIKey: APZVSNNUXNZYNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 55620 nM (pChEMBL 4.25)
Descriptors: MW 314.45, ALogP 3.45, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Cc1cc(I)ccc1OCC(=O)c1ccc(O)cc1
InChIKey: SJGLSKQIJBUVCY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.17, ALogP 3.57, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1ccn2S(=O)(=O)c1cccs1
InChIKey: XJTWDGRKMIPHRX-OAHLLOKOSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 479.59, ALogP 4.1, HBA 8, HBD 1, PSA 93.11, QED 0.42
Compound (SMILES): CC1(c2ccccc2)CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
InChIKey: GEKHBHVHWBDNKI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 786.91, ALogP 8.4, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1
InChIKey: VTTOWVAZFZVQQO-OUDXUNEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 554.61, ALogP 4.44, HBA 9, HBD 3, PSA 138.8, QED 0.26
Compound (SMILES): CC(C)Cc1ccc(C(C)CN2CCN(CCCC[C@H]3CNCCN3CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2Cc2ccc(O)cc2)cc1
InChIKey: FNZDHGOAQRSMRD-VHCNLTPGSA-N
Target: Palmitoyltransferase ZDHHC9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y397
Assay: Binding affinity to ZDHHC9 (unknown origin) assessed as inhibition constant
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 746.92, ALogP 8.65, HBA 5, HBD 2, PSA 41.98, QED 0.12
Compound (SMILES): CN1CCN(C(=O)c2cc(C3CC3)cc([N+](=O)[O-])c2N[C@@H]2CCC[C@@H]2NC(=O)c2cc(=O)[nH]c3ccccc23)CC1
InChIKey: HTPOOTGEUZXMSP-RPBOFIJWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 558.64, ALogP 3.46, HBA 7, HBD 3, PSA 140.68, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccc(F)cc1
InChIKey: RWCANVXSQQVGIZ-KEKPXRHTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 579.64, ALogP 4.26, HBA 5, HBD 3, PSA 113.6, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: PJRNMXOGBIHZFJ-MMTZMCTCSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 588.72, ALogP 0.92, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): CN(C)CC(=O)Nc1ccc(-c2ccco2)cc1
InChIKey: RXNSITNJHKOQQS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gq-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 244.29, ALogP 2.45, HBA 3, HBD 1, PSA 45.48, QED 0.9
Compound (SMILES): Fc1cccc(Cl)c1CSc1nnc(-c2cnccn2)o1
InChIKey: AOVPGFFNZSJULV-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92508
Assay: Agonist activity at human PIEZO1 overexpressing HEK293-A cells co-expressing mCherry-piezo1 assessed as induction of calcium influx by fluo-3 based real-time flow cytometric analysis
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.75, ALogP 3.61, HBA 6, HBD 0, PSA 64.7, QED 0.68
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)N(C#N)Cc3ccc(Cl)cc3)cc12
InChIKey: UELWXIPVLLDGFO-VWLOTQADSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 516, ALogP 4.53, HBA 5, HBD 2, PSA 101.46, QED 0.19
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H](Cc2ccccc2)C(=O)[O-])[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C.[Na+]
InChIKey: AKHPPMSIQFCCHH-KWLMBRAGSA-M
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Binding affinity to recombinant human P-selectin assessed as dissociation constant by surface plasmon resonance (SPR) analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 794.8, ALogP -0.13, HBA 17, HBD 6, PSA 263.5, QED 0.09
Compound (SMILES): O=C1CN2c3c(cccc3[C@H]3CN(CCCOc4ccc(F)cc4)CC[C@H]32)N1
InChIKey: MXIJXDUPULMKIE-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5-HT2A receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.45, ALogP 3.22, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIKey: KLVWGRQAXNOKKU-LLVKDONJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using chromogenic substrate incubated for 1 hr by microplate photometer analysis
Measurement: IC50 = 282.41 nM (pChEMBL 6.550000190734863)
Descriptors: MW 314.36, ALogP 0.25, HBA 4, HBD 3, PSA 112.57, QED 0.67
Compound (SMILES): COc1ccc2[nH]cc(CCNC(N)=O)c2c1
InChIKey: BWYXKGUCRNDMFB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Antagonist activity at human MT1 receptor by BRET assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 233.27, ALogP 1.39, HBA 2, HBD 3, PSA 80.14, QED 0.75
Compound (SMILES): CC(=O)N1CCC(Nc2cc3c(cn2)C(C)(C)CN(C[C@H](O)[C@@H]2Cc4ccccc4CN2)C3=O)CC1
InChIKey: XYWYBTMWNJNVPU-DQEYMECFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 56.89 nM (pChEMBL 7.25)
Descriptors: MW 491.64, ALogP 2.31, HBA 6, HBD 3, PSA 97.8, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccsc4)n3c2)cc1)N1CCOCC1
InChIKey: XEPPZNCGRACPGZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 174.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 389.48, ALogP 4.2, HBA 5, HBD 0, PSA 46.84, QED 0.53
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: OYVICOITJIEMSL-KSKSGFSYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 497.44, ALogP 4.4, HBA 5, HBD 0, PSA 72.91, QED 0.44
Compound (SMILES): CN(C)c1cccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)c1.Cl
InChIKey: KORZUWIRXXFBMD-YFUYRHFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 16.44 nM (pChEMBL 7.78000020980835)
Descriptors: MW 369.42, ALogP 3.26, HBA 5, HBD 1, PSA 45.98, QED 0.72
Compound (SMILES): CCCC(CCC)c1nc2c(Oc3ccc(Cl)c(Cl)c3)nc3ccccc3c2[nH]1
InChIKey: BARABCJCNNAQAA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 428.36, ALogP 7.89, HBA 3, HBD 1, PSA 50.8, QED 0.33
Compound (SMILES): CCOc1ccc2oc(=O)cc(C3SC(N(C(C)=O)[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)=NN3C(C)=O)c2c1
InChIKey: NCSULLSYUMTAPU-BCYQGVSMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 705.7, ALogP 1.99, HBA 16, HBD 0, PSA 206.85, QED 0.21
Compound (SMILES): Cn1c(C(=O)O)cc2ccc(N3CCC4(CC3)CC(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: HSOWWQBQXSIIOB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 839.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 594.54, ALogP 7.93, HBA 6, HBD 1, PSA 80.73, QED 0.22
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(F)cc1)N(C#N)Cc1ccc(Cl)cc1
InChIKey: OIZSUUWBNFQQIK-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 494.95, ALogP 3.94, HBA 5, HBD 1, PSA 85.67, QED 0.26
Compound (SMILES): Cc1c(Br)c(Br)c(C)c2c1nc(N1CCNCC1)n2C1CCCC1
InChIKey: XLBNHZBQXJDVGJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 139.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 456.23, ALogP 4.7, HBA 4, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3ccco3)nc2[nH]1
InChIKey: CUXKGZJSDUHGOJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 281.32, ALogP 2.74, HBA 5, HBD 2, PSA 93.62, QED 0.57
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn(CCCO[C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]9O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]9OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: AGJZVUSBBVSBSO-JGNYMYEZSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 2217.23
Compound (SMILES): O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)NCCc1cccc(F)c1
InChIKey: SOCHFZXBWNOBMV-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 437.5, ALogP 4.39, HBA 6, HBD 1, PSA 77.25, QED 0.39
Compound (SMILES): Cn1cnc2c(Nc3cc(N)ncn3)cc(N(C)[C@H]3CC[C@H](C#N)CC3)nc21
InChIKey: WLDUMAVUYDEPLO-JOCQHMNTSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.46, ALogP 2.6, HBA 9, HBD 2, PSA 121.57, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)sc2Oc2ccc(F)cn2)cc1
InChIKey: KAEIYLNVWZAJCK-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 372.38, ALogP 4.33, HBA 5, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CO)cc3OC)c12
InChIKey: QDMPVUJMIFLBGY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 259.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 356.43, ALogP 2.17, HBA 8, HBD 3, PSA 111.11, QED 0.53
Compound (SMILES): COc1cc(/C=C2\CC(=O)N(CCCCCCC(=O)NO)C2=O)cc(OC)c1OC
InChIKey: KUJAMDVWCYHFQS-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 420.46, ALogP 2.31, HBA 7, HBD 2, PSA 114.4, QED 0.19
Compound (SMILES): Cc1cc(C#N)ncc1N(C)c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: UEQMNZLWTUTJFC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 386.42, ALogP 2.43, HBA 10, HBD 2, PSA 134.46, QED 0.54
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(=O)(=O)N(C)C)CC2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: COZKRQZYRDQPCK-OAHLLOKOSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 441.56, ALogP 2.73, HBA 6, HBD 1, PSA 91.42, QED 0.65
Compound (SMILES): C[C@@H](N)C(=O)Nc1ccc(-c2ccco2)cc1
InChIKey: CEYXITCJCQGOGU-SECBINFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gs-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 230.27, ALogP 2.23, HBA 3, HBD 2, PSA 68.26, QED 0.85
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)C1CCCCC1
InChIKey: TVVDFBVVLHQMCT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 276.36, ALogP 3.52, HBA 4, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): C[n+]1ccc(/C=C/c2cc3c(O)c(c2)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN4C(=O)C(=O)c5cc(I)ccc54)nn2)Cc2cc(/C=C/c4cc[n+](C)cc4)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN4C(=O)C(=O)c5cc(I)ccc54)nn2)C3)cc1.[I-].[I-]
InChIKey: ZTCMDSCZZWSWTR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Aromatase by fluorimetric assay
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1561.37
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4ccc(C(=O)N5CCCC5)cn4)c3)cc21
InChIKey: DTHXVNCIPNCYCT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 6.62 nM (pChEMBL 8.180000305175781)
Descriptors: MW 427.51, ALogP 4.45, HBA 7, HBD 1, PSA 88.83, QED 0.51
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCOCC5)nc4)cc23)cc1OC
InChIKey: AHJNWODKVDLHDB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 13.37 nM (pChEMBL 7.869999885559082)
Descriptors: MW 416.48, ALogP 4.15, HBA 6, HBD 1, PSA 72.5, QED 0.53
Compound (SMILES): COc1cc2nncc(Oc3ccc(NC(=O)c4cn(C(C)C)c5c(c4=O)CCC=C5)cc3)c2cc1OC
InChIKey: XCRSNDMWOPMGQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 512.57, ALogP 5.39, HBA 8, HBD 1, PSA 104.57, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(C[C@H]2C[C@H]3C=C[C@@H]2C3)C1=O)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: CGZOWHSZDGSPOZ-VGMFXRGYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 516.64, ALogP 1.4, HBA 6, HBD 3, PSA 133.91, QED 0.27
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CN4CCN(C)CC4)cc3OC)c12
InChIKey: LEPLBHRIQVKSLS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 24.66 nM (pChEMBL 7.610000133514404)
Descriptors: MW 438.58, ALogP 2.42, HBA 9, HBD 2, PSA 97.36, QED 0.49
Compound (SMILES): COc1ccc(/C=C2\CC(=O)N(CCCCCCC(=O)NO)C2=O)cc1OC
InChIKey: CQDOLCKZWDEIDI-RVDMUPIBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 390.44, ALogP 2.3, HBA 6, HBD 2, PSA 105.17, QED 0.21
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3nc[nH]c3c2)cc1
InChIKey: FQZLUPDXYZULMI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of forskolin-reduced cAMP production incubated for 30 mins by cAMP-Glo assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 281.32, ALogP 2.89, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCC1(CCc2ccccc2)NC(=O)N(NC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: WZUBWDFMPJHXBA-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells assessed as inhibition of WKYMVM-induced calcium mobilization
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 445.32, ALogP 3.82, HBA 3, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): COc1cc(C2CC2)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: HIEBRIXZPKLTCK-WTGHIRNDSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 566.74, ALogP 5.44, HBA 5, HBD 3, PSA 113.96, QED 0.35
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2-c1cccc(C(=O)O)c1
InChIKey: WLQURJOXOHISNV-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 303.71, ALogP 2.21, HBA 6, HBD 2, PSA 92.93, QED 0.72