lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2ccc(Br)cc21
InChIKey: CMKJDQCWVLUDIN-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.2, ALogP 2.88, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CN(CCN)Cc1cncc(-c2cccc(NS(=O)(=O)c3cnn(C)c3)c2)c1
InChIKey: MENWJPYTWMOMFZ-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 400.51, ALogP 1.67, HBA 7, HBD 2, PSA 106.14, QED 0.6
Compound (SMILES): CC(=O)N1CCc2c1cccc2C(F)(F)F
InChIKey: PBAVYZUWFSWWFP-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 229.2, ALogP 2.61, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NC2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cn1
InChIKey: IALFEUWEUCDZQK-RUDMXATFSA-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 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.33, ALogP 3.29, HBA 4, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CC[C@H](NC(=O)Cn1ncc2ccc(C)n2c1=O)c1ccccc1
InChIKey: VELASXRBONIGRR-INIZCTEOSA-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 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 324.38, ALogP 2.07, HBA 5, HBD 1, PSA 68.4, QED 0.78
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN(CCOC)C(=O)OC(C)(C)C)cn4)sc23)c(F)c1
InChIKey: WYTGPUFDTMRMGN-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 = 21.95 nM (pChEMBL 7.659999847412109)
Descriptors: MW 783.85, ALogP 8.61, HBA 11, HBD 1, PSA 134.11, QED 0.12
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: JRLRAMRHJZSZIE-QRIPLOBPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse serum DPP4 assessed as cleavage of substrate by measuring AMC release using Gly-Pro-AMC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 419.45, ALogP 2.32, HBA 3, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): Cc1ccc(C(c2ccccc2O)N2CCN(c3cnccn3)CC2)cc1
InChIKey: HMFJSRNCWMTEHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.46, ALogP 3.4, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(C(=O)CCC(N)=O)C3)cc1C#N
InChIKey: VBBKHUOKDMYAON-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 2257 nM (pChEMBL 5.650000095367432)
Descriptors: MW 421.5, ALogP 3.07, HBA 5, HBD 1, PSA 105.65, QED 0.71
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(OC(C)C)c(C(=O)c2ccccc2)cc1F
InChIKey: CIKSKQBHVAARGH-SSZFMOIBSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH incubated for 30 mins
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 382.39, ALogP 4.14, HBA 5, HBD 2, PSA 99.42, QED 0.34
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4CCCNC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: HJXJQDDRWMMLCV-DUBGADTFSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 442.48, ALogP -1.1, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): N#Cc1ccc(C(CCCc2c[nH]cn2)c2ccc(C#N)cc2)cc1
InChIKey: ORSRGXAFGYIAPU-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 = 1599.56 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.4, ALogP 4.31, HBA 3, HBD 1, PSA 76.26, QED 0.73
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(N3CCOCC3)c2)s1
InChIKey: VMLYCBJBSKNGLD-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.49, ALogP 3.01, HBA 8, HBD 1, PSA 89.47, QED 0.69
Compound (SMILES): COc1ccc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2c1
InChIKey: UEJMNZDIQDULLP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.41, ALogP 2.2, HBA 4, HBD 2, PSA 94.31, QED 0.74
Compound (SMILES): CC(c1ccccn1)n1cc(-c2cc(F)cc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: QQOIAJUXHQPDBV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.35, ALogP 2.09, HBA 6, HBD 2, PSA 120.22, QED 0.57
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnn(-c3ccccc3)c2C)s1
InChIKey: UZPWJAWUUNPSBU-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.47, ALogP 3.66, HBA 8, HBD 1, PSA 94.82, QED 0.54
Compound (SMILES): Nc1ccc(SCC2CCC(=O)NC2=O)cc1
InChIKey: DRRNCOUWDHEAEU-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 250.32, ALogP 1.41, HBA 4, HBD 2, PSA 72.19, QED 0.48
Compound (SMILES): COC1=C(CC(=O)CCc2ccccc2)C(=O)O[C@@H]1O
InChIKey: YZDRGPWEVYBESE-HNNXBMFYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 276.29, ALogP 1.35, HBA 5, HBD 1, PSA 72.83, QED 0.79
Compound (SMILES): CCCCN(C)c1ncc(C(=O)Nc2ccccc2)c(N)n1
InChIKey: FOMUYFHIISRNCK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.38, ALogP 2.55, HBA 5, HBD 2, PSA 84.14, QED 0.86
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(-c5ccccc5)ccc4OC)cc32)c1
InChIKey: ZVRWRGBSAHJCTI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 5925 nM (pChEMBL 5.230000019073486)
Descriptors: MW 570.71, ALogP 6.25, HBA 5, HBD 1, PSA 84.94, QED 0.26
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](c1coc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc1=O)CCC[C@@H](C)C(=O)N2
InChIKey: ITOFMQVQLFPQHC-PSUHBZLBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 590.47, ALogP 5.88, HBA 9, HBD 1, PSA 120.73, QED 0.28
Compound (SMILES): C[C@H]1CCN1c1nc(N2CC[C@H](OCC(=O)O)C2)c2c(n1)C(F)(F)CC2
InChIKey: RUUYXOUOCAZIQS-QWRGUYRKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-C expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 53.94 nM (pChEMBL 7.269999980926514)
Descriptors: MW 368.38, ALogP 1.79, HBA 6, HBD 1, PSA 78.79, QED 0.85
Compound (SMILES): Nc1nc(N2CCN(c3ccccc3)CC2)ncc1C(=O)Nc1ccccc1
InChIKey: QWKPRDZUEGSJJN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.45, ALogP 2.64, HBA 6, HBD 2, PSA 87.38, QED 0.73
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1nccc(-c2ccccn2)c1OC
InChIKey: VBRPYHSZRBMMQB-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 419.45, ALogP 2.39, HBA 8, HBD 3, PSA 131.02, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])[C@@H](O)[C@H]1O
InChIKey: SMSXQXSOXDVHJX-XKLVTHTNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged recombinant SARS-CoV-2 nsp14 RNA cap N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins by filter binding assay based liquid scintillation counter analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 545.99, ALogP 0.3, HBA 13, HBD 4, PSA 208.62, QED 0.16
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)(C)N)cn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIKey: IXGNMCYVVAUVDX-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 504.53, ALogP 2.91, HBA 11, HBD 4, PSA 165.75, QED 0.28
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: FMFGBNSYDXGCMP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 580.11, ALogP 6.3, HBA 8, HBD 5, PSA 151.13, QED 0.15
Compound (SMILES): COc1cnc(Nc2ccc(CN3CCN(C(C)C)CC3)cn2)nc1-c1ccc2ncsc2c1
InChIKey: ONGJWKVXNWPPSX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.62, ALogP 4.43, HBA 9, HBD 1, PSA 79.3, QED 0.42
Compound (SMILES): CO[C@H]1CCCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WFOMWAYINPJPDX-NFVJRJMQSA-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 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: QWBLRTCRXZETHI-MUMRKEEXSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 0.607 nM (pChEMBL 9.220000267028809)
Descriptors: MW 569.49, ALogP 4.73, HBA 8, HBD 1, PSA 102.24, QED 0.41
Compound (SMILES): CNc1nc(=O)c(-c2cccc(F)c2)c2cc(C(F)(F)F)ccn12
InChIKey: CRRRRIFPNHWGCD-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 337.28, ALogP 3.56, HBA 4, HBD 1, PSA 46.4, QED 0.73
Compound (SMILES): Fc1ccc(Oc2ccc(NCc3ccc(OCCCN4CCCCC4)cc3)cc2)cc1
InChIKey: ORKYKNVIAPGCOE-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 434.56, ALogP 6.48, HBA 4, HBD 1, PSA 33.73, QED 0.37
Compound (SMILES): C[C@H](CO)Nc1nc(SCC2CCCC2)nc2[nH]nnc12
InChIKey: LLKAYPOFGGVEFR-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 308.41, ALogP 1.82, HBA 7, HBD 3, PSA 99.61, QED 0.55
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(CC(C)(C)C)C(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: IBEPMPMHRMTCKS-JHOUSYSJSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 PMX using DABCYLHSFIQEGKEE-EDANS as fluorogenic substrate incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 615.82, ALogP 5.58, HBA 6, HBD 3, PSA 100.13, QED 0.32
Compound (SMILES): COc1cccc(NNC(=O)c2cc3cc(OC)ccc3s2)c1
InChIKey: WJNBDYORHKGXLZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 328.39, ALogP 3.68, HBA 5, HBD 2, PSA 59.59, QED 0.7
Compound (SMILES): Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c2ccnn2c1-c1ccc(F)cc1F
InChIKey: SNLILQPOOHTROO-HSZRJFAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length N-terminal his6-tagged human recombinant SHP2 phosphatase activity using DiFMUP as substrate incubated for 30 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.51, ALogP 4.22, HBA 6, HBD 1, PSA 72.34, QED 0.5
Compound (SMILES): O=C1C(NC23CC(NC(=O)C4CC4(F)F)(C2)C3)=C(Cl)C(=O)c2ncccc21
InChIKey: GIQIFTBQCOEECI-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 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 393.78, ALogP 1.95, HBA 5, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc[nH]1
InChIKey: NIFRKKATWVGFDI-ZROIWOOFSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 295.3, ALogP 2.52, HBA 3, HBD 2, PSA 85.76, QED 0.85
Compound (SMILES): Nc1cccc(C(=O)NC2CCC(=O)NC2=O)c1F
InChIKey: JXKRMKVDNCFRFC-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 265.24, ALogP -0.06, HBA 4, HBD 3, PSA 101.29, QED 0.51
Compound (SMILES): c1ccc(Cc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: POMMSDABBDAIPZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 309.45, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3ccc(C(N)=O)cc3)n2)cc1OC
InChIKey: NTAOVZQPVHVPIT-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.4, ALogP 1.83, HBA 7, HBD 2, PSA 129.57, QED 0.59
Compound (SMILES): Nc1nncc2cc(N3CCN(C(=O)c4ccccc4)CC3)ccc12
InChIKey: XEMQUBCFIUAXDA-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 333.4, ALogP 2.17, HBA 5, HBD 1, PSA 75.35, QED 0.78
Compound (SMILES): [3H]CC([3H])C(=O)N[C@H](CCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QJZDTDUMJIUCEP-OFIGZBQTSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human Y4R under sodium free condition
Measurement: Kd = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1762.1
Compound (SMILES): CC(C)[C@@H](N)CNC(=O)c1nc(Nc2n[nH]c3ccccc23)c2cc(Cl)ccc2n1
InChIKey: YSTNAGJZHGMFNX-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by ADP-Glo plus luminescence kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.91, ALogP 3.62, HBA 6, HBD 4, PSA 121.61, QED 0.38
Compound (SMILES): CC(c1ccccc1)c1nc2cc(O)c(O)c(O)c2c(=O)n1-c1ccccc1F
InChIKey: VRYQOOJANAQPRA-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 392.39, ALogP 3.79, HBA 6, HBD 3, PSA 95.58, QED 0.46
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1ccccc1O)C2
InChIKey: IMTFEVFCMTZTIG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 573.11, ALogP 4.57, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)c3ccccc23)cc1
InChIKey: IVSLHVMDZYSVFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 42.19 nM (pChEMBL 7.380000114440918)
Descriptors: MW 504.06, ALogP 5.4, HBA 5, HBD 1, PSA 53.52, QED 0.37
Compound (SMILES): CC(=O)N(CC#Cc1ccc2ccccc2c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZUWSACAAMXIQEI-DFXJHMEVSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 488.98, ALogP 3.42, HBA 6, HBD 2, PSA 91.48, QED 0.34
Compound (SMILES): Cc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)cs2)ccc1OC[C@]1(C)CCOC1
InChIKey: CEKDNNIMVADGLZ-HTAPYJJXSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of N-terminal/C-termianl Flag-tagged POLQ (unknown origin) (2 to 2590 residues) expressed in baculovirus incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.57, ALogP 3.8, HBA 6, HBD 3, PSA 84.51, QED 0.65
Compound (SMILES): O=C1CCC(C(=O)NCc2cccc(C(F)(F)F)c2Cl)c2cccnc21
InChIKey: NPABDSZTIVRCAT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 382.77, ALogP 4.13, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CC(=O)Nc1cccc(C#CCn2c(=O)n(C)c(=O)c3c2ncn3C)c1
InChIKey: WMCODBAPGZKUJF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.37, ALogP 0.44, HBA 7, HBD 1, PSA 90.92, QED 0.68
Compound (SMILES): C[C@@H]1CCCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: KXXHZDPNIIOTSH-LLVKDONJSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 284.36, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): C#Cc1ccnc2c1c(C1CN(C(=O)C=C)C1)nn2-c1ccc(OC(F)(F)F)cc1
InChIKey: OTCVDVMTUCELSN-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of His-tagged TEAD1 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.37, ALogP 3.41, HBA 5, HBD 0, PSA 60.25, QED 0.49
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CO)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CO)cc3Cl)ncnc12
InChIKey: FSWQALNWMKKOAO-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) incubated for 60 min by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 809.71, ALogP 10.17, HBA 10, HBD 2, PSA 150.74, QED 0.11
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(Cc3ccc(OC)cc3)c(=O)c2cc1F
InChIKey: LNNFZVIBPXQHHQ-QGOAFFKASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 556.73, ALogP 7.03, HBA 6, HBD 1, PSA 59.39, QED 0.18
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(O)c(F)c3)oc12
InChIKey: GOBKLLABEARPBM-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 35 mins by EROD assay
Measurement: IC50 = 112.63 nM (pChEMBL 6.949999809265137)
Descriptors: MW 396.37, ALogP 4.48, HBA 6, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCC(F)(F)C5)cn4)sc23)c(F)c1
InChIKey: GMRKWFHJQXRVCO-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 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 715.73, ALogP 8.07, HBA 9, HBD 1, PSA 98.58, QED 0.14
Compound (SMILES): CSc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: TVSWAZJEAZRITM-PZJWPPBQSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 486.65, ALogP 4.94, HBA 7, HBD 1, PSA 75.94, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2cccc(CN3CCC4(CCC4)C3)c2)[C@@H](O)[C@H]1O
InChIKey: GRQXAJFOQGYYAS-IYERYRBDSA-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 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 512.45, ALogP 3.6, HBA 7, HBD 3, PSA 100.43, QED 0.49
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@H]2C[C@@](C)(O)C2)c(=O)c2cc3ccsc3n12
InChIKey: MGKGWRNCYIUMHX-HEHXSTRBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in Il-1beta production preincubated for 0.5 hrs followed by LPS treatment for 3.5 hrs and further addition of ATP measured after 45 mins
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 374.47, ALogP 1.86, HBA 7, HBD 2, PSA 88.63, QED 0.73
Compound (SMILES): O=C(O)c1cc(F)c2nc(CN3CCN(c4cccc(OCc5ccc(C(F)(F)F)cc5F)n4)C=N3)n(C[C@@H]3CCO3)c2c1
InChIKey: ADMFVBCZDNKXDT-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 616.55, ALogP 5.06, HBA 9, HBD 1, PSA 105.31, QED 0.26
Compound (SMILES): C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ncnc3cc2OC)CC1
InChIKey: QLYKLCXDVCUMJX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 522.01, ALogP 5.26, HBA 6, HBD 2, PSA 105.68, QED 0.41
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(C4CC4)cc(C#N)cc23)cn1
InChIKey: VDGJLZRYORTPJQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.42, ALogP 3.49, HBA 6, HBD 2, PSA 91.06, QED 0.7
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2CC2CCCCC2)cc1
InChIKey: WSEGXECYEWUQBT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 744.2 nM (pChEMBL 6.130000114440918)
Descriptors: MW 391.47, ALogP 4.24, HBA 4, HBD 2, PSA 84.22, QED 0.66
Compound (SMILES): C#CCOc1nnc(NC(=O)c2ccncc2-c2ccccc2OC)s1
InChIKey: KBSNPVVPIZZIBP-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 366.4, ALogP 2.87, HBA 7, HBD 1, PSA 86.23, QED 0.68
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cccc(Br)n3)cc2c1
InChIKey: YMEQWPWIQHLWLZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 378.25, ALogP 3.82, HBA 5, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)c1cccc(C(F)(F)F)c1)CC2
InChIKey: RNZPGKYXCBDFKC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 568.56, ALogP 6.59, HBA 7, HBD 1, PSA 114.93, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)N(CCCN1CCN(CCO)CC1)c1cc(Cl)ccc1S2
InChIKey: GKWVWOUUPIERSK-UHFFFAOYSA-N
Target: Splicing factor 45 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96I25
Assay: Inhibition of His-tagged SPF45-UHM (unknown origin) (301 to 401 residues) expressed in Escherichia coli BL21 (DE3) cells by using biotinylated-RKSRWDETP as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 464.03, ALogP 3.96, HBA 7, HBD 1, PSA 48.41, QED 0.64
Compound (SMILES): COC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: SYGZVFNRQMNNJQ-LPEBVDEISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6xHis-tagged SARS-CoV-2 3CLPro expressed in Escherichia coli BL21(DE3) using Hi-lyte Fluor-488-ESATLQSGLRKAK-(QXL-520)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 30 mins by fluorometric assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 459.54, ALogP 2.07, HBA 6, HBD 3, PSA 122.83, QED 0.34
Compound (SMILES): CCCCNc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)CCCC)s3)nn2)c1
InChIKey: XERGMNHOEIZQKJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 523.71, ALogP 5.42, HBA 8, HBD 3, PSA 121.79, QED 0.21
Compound (SMILES): CC1=NN(c2ccc(C)cc2)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: ZPRNRHVZUXUSQS-CAPFRKAQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 376.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 371.42, ALogP 1.83, HBA 6, HBD 2, PSA 117.22, QED 0.8
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LAWIXJLKMHGTCU-LSBMCUSTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of his-tagged [125I]-ghrelin from eYFP-labelled GHSR1a (unknown origin) transfected in HEK293 cells incubated for 20 mins by radioligand binding assay
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 2480.77
Compound (SMILES): CCc1nn(C)c(=O)n1-c1ccc(F)c(Cl)c1
InChIKey: VFTHTDILLWSFDQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) by alpha screen analysis
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 255.68, ALogP 1.93, HBA 4, HBD 0, PSA 39.82, QED 0.82
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)cc2)cc1
InChIKey: QMWHPJKMIFTOFS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 495.45, ALogP 7.06, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): C[C@@H](O)C(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: SQOLAIUZCKYPCQ-XYPHTWIQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 478.52, ALogP 3.19, HBA 7, HBD 4, PSA 116.4, QED 0.52
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)OCCO3)ncc1C(F)(F)F
InChIKey: WOSVQDVRYSIVTA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 169.65 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.35, ALogP 2.77, HBA 7, HBD 3, PSA 94.32, QED 0.67
Compound (SMILES): COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1N1CCC(OC)CC1
InChIKey: HQRZAUXRRCRFEJ-CYBMUJFWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged SOS1 (unknown origin) /His6-Tev tagged K-Ras G12C mutant (unknown origin) (1 to 169 residues) protein-protein interaction incubated for 30 mins by alphascreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.51, ALogP 5.29, HBA 7, HBD 1, PSA 72.4, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4cnn(C)c4n3)c2)cc1F
InChIKey: YKCIEYVNKREBBI-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 566.38, ALogP 2.48, HBA 9, HBD 6, PSA 209.02, QED 0.17
Compound (SMILES): COc1cccc(Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: OUTJVWZWGOSYKI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 27.91 nM (pChEMBL 7.550000190734863)
Descriptors: MW 385.42, ALogP 0.33, HBA 9, HBD 0, PSA 83.52, QED 0.64
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@](C)(O)CC2)s1
InChIKey: ZTTSHOLPAGRQQM-ZCNVGUKTSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 507.98, ALogP 4.43, HBA 9, HBD 2, PSA 119.35, QED 0.47
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2cncnc2)cc1
InChIKey: JHYWZQXPPSKDBW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.3, ALogP 2.73, HBA 3, HBD 1, PSA 63.08, QED 0.86
Compound (SMILES): CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3cc(-c4cnn(C)c4)c(N4CCOCC4)cc3OC)n2)s1
InChIKey: KSQFQOOKCXGSKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 650.76, ALogP 5.16, HBA 12, HBD 2, PSA 136.39, QED 0.21
Compound (SMILES): CN1CCC(N(CCCc2cnoc2)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: XMGRFQINYPYNCA-NBCVKUGOSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 565.64, ALogP 0.58, HBA 13, HBD 3, PSA 173.82, QED 0.27
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H](CO)CC2)s1
InChIKey: WZSKFKHHDZSIGR-HDJSIYSDSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 489.99, ALogP 4.15, HBA 9, HBD 2, PSA 119.35, QED 0.47
Compound (SMILES): CN/C(=N\C#N)N[C@H]1C[C@H](Nc2cc(C(C)C)nc3ccnn23)C1
InChIKey: JHWGSBPTDRHUTQ-HAQNSBGRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 326.41, ALogP 1.44, HBA 6, HBD 3, PSA 102.43, QED 0.45
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C1CCCCC1
InChIKey: LJWALKABMDOAQJ-WLNPFYQQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 471.6, ALogP 1.23, HBA 5, HBD 3, PSA 131.4, QED 0.51
Compound (SMILES): COc1ncc(NC(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)cn1
InChIKey: PLANLSAMHPOUDS-HWKANZROSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.4, ALogP 2.2, HBA 7, HBD 1, PSA 106.12, QED 0.72
Compound (SMILES): Cc1cc(CN2C(=O)CN(Cc3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: NOKFEINPLPVCJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 866.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 478.47, ALogP 4.53, HBA 4, HBD 1, PSA 87.15, QED 0.59
Compound (SMILES): CCN(CC)C(=S)SCCC(=O)Nc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: BCEMMCWFZCFXPX-KPKJPENVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 470.66, ALogP 5.59, HBA 5, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): O=C(NC1CCCc2c1[nH]c1ccc(F)cc21)[C@@H]1C=CCN1.O=CO
InChIKey: LICPAKRBBKWTDD-SCYKNNLXSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to biotinylated BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant at 4 degreeC by SPR analysis
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 299.35, ALogP 2.33, HBA 2, HBD 3, PSA 56.92, QED 0.75
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5cccc(N)c5)c4)c3c2)c1
InChIKey: IATXDHLHSDZREO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.56, ALogP 5.06, HBA 6, HBD 4, PSA 142.86, QED 0.24
Compound (SMILES): Cc1[nH]c(C(=O)Nc2cc(C(N)=O)ccc2OC2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: IHNUUIRKLKBWQG-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.29, ALogP 3.11, HBA 4, HBD 4, PSA 109.24, QED 0.61
Compound (SMILES): Cc1cc(COc2cccc3c2CCC3)ccc1CC(=O)O
InChIKey: JQEMPEZHGXXLTG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 296.37, ALogP 3.69, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1ccc2sc(C(=O)N(C)N(C)c3cccc(N)c3)cc2c1
InChIKey: VMPMXVDJEPGLDP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 341.44, ALogP 3.62, HBA 5, HBD 1, PSA 58.8, QED 0.58
Compound (SMILES): CCn1cc(-c2cc(Cn3ccnc3C)cc3c2OCCN([C@H]2CCOc4ccc(OC)cc42)C3=O)c(C(F)(F)F)n1
InChIKey: FDCJPULEHRJDGT-VWLOTQADSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 581.6, ALogP 5.51, HBA 8, HBD 0, PSA 83.64, QED 0.3
Compound (SMILES): CN1CCN(c2ccc3nc[nH]c(=O)c3c2)CC1
InChIKey: WNRLBZJZHIHLQY-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 244.3, ALogP 0.67, HBA 4, HBD 1, PSA 52.23, QED 0.8
Compound (SMILES): FC(F)Oc1cccc(-c2nc(Cn3ccnc3)ccc2OCc2ccccc2)c1
InChIKey: WNBNTRSYBCDEEA-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 407.42, ALogP 5.17, HBA 5, HBD 0, PSA 49.17, QED 0.4