lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2cncc(Cl)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: OEPNIHKANHUDFT-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 389.86, ALogP 3.21, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccnc4)n3)cc2C(F)(F)F)CC1
InChIKey: JWOVGKOVFZNPSO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 414.44, ALogP 4.05, HBA 6, HBD 1, PSA 57.18, QED 0.7
Compound (SMILES): CNc1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)ccn1
InChIKey: KHBUJYBNSDDNHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 443.48, ALogP 4.09, HBA 7, HBD 2, PSA 69.21, QED 0.62
Compound (SMILES): CN(Cc1ccccc1)Cc1cn(C)c2ccc(C(=O)NCc3ccc(CN)cc3)cc12
InChIKey: DWSVNJGPPQUUAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 426.56, ALogP 4.2, HBA 4, HBD 2, PSA 63.29, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)N1N1C(=O)c2ccccc2S1(=O)=O
InChIKey: UQFBBZIDAFEVPA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase using MeOSuc-Ala-Ala-Pro-Val-pNA as substrate measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.31, ALogP 1.04, HBA 5, HBD 0, PSA 91.83, QED 0.73
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(OCc1nc(-c3ccccc3)cs1)OC2
InChIKey: XTLDIBPDJHYTHK-WZSLBKDDSA-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 = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 519.66, ALogP 4.53, HBA 7, HBD 2, PSA 88.88, QED 0.46
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CC[C@H](CN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: NORRDWRSNUOCBV-XCIZWWPASA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP (unknown origin) by fluorescence Polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 819.91, ALogP 5.36, HBA 11, HBD 1, PSA 145.98, QED 0.24
Compound (SMILES): CC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1
InChIKey: JLYOCBBJLCFPLC-AWEZNQCLSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates.
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 384.27, ALogP 2.69, HBA 3, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): Cc1cccc([C@@H](Oc2nn(C)c3nnc(-c4c[nH]c(=O)[nH]c4=O)cc23)C(F)F)n1
InChIKey: WYYLRGWNEVABAV-CYBMUJFWSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cells preincubated for 30 mins followed by AMP addition and measured after 45 mins by plate reader analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 415.36, ALogP 1.5, HBA 8, HBD 2, PSA 131.44, QED 0.5
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: DNQKOCSSYSOZMM-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 = 464.5 nM (pChEMBL 6.329999923706055)
Descriptors: MW 580.51, ALogP 7.68, HBA 6, HBD 1, PSA 80.73, QED 0.24
Compound (SMILES): OCC[n+]1cccc2cc(F)ccc21.[Br-]
InChIKey: GWADSQXZUHVRCY-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 192.21, ALogP 1.26, HBA 1, HBD 1, PSA 24.11, QED 0.71
Compound (SMILES): O=C(O)CC(O)(CCc1ccc(-c2ccn[nH]2)cc1)C(=O)O
InChIKey: CRAOEEPMIIIBKD-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 304.3, ALogP 1.3, HBA 4, HBD 4, PSA 123.51, QED 0.61
Compound (SMILES): O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: XTHNESHEQKSPCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 551.69 nM (pChEMBL 6.260000228881836)
Descriptors: MW 414.51, ALogP 5.19, HBA 4, HBD 3, PSA 79.04, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: OTOHULAORGPNQX-MLCQCVOFSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 520.67, ALogP 2.3, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): COc1ccc(CNc2ccccc2[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: BOHXXUWIWNDWNL-CFHHNRIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 649.7 nM (pChEMBL 6.190000057220459)
Descriptors: MW 592.78, ALogP 6.71, HBA 6, HBD 1, PSA 52.19, QED 0.3
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccc(C(=O)O)c2)c1
InChIKey: IQSBUNQKQCWPEA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 5 mins followed by substrate addition and measured immediately by Ellmans method
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 459.55, ALogP 4.41, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1
InChIKey: CMSLMETZNCRLFZ-QFWOEDSFSA-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 = 49.71 nM (pChEMBL 7.300000190734863)
Descriptors: MW 610.71, ALogP 6.26, HBA 9, HBD 2, PSA 127.8, QED 0.2
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N4CCCC4)c3)nc2c1
InChIKey: UEMYDSISIDOMHF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.27
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C4CC4)nc3n2)CC1
InChIKey: GMYATKASIZTVTB-QGZVFWFLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 455.57, ALogP 4, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): c1ccc(O[C@H]2CC[C@H](c3nnc4n3-c3ccccc3CC3(C4)OCCO3)CC2)nc1
InChIKey: ADGUOXWECDPHKX-UAPYVXQJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 418.5, ALogP 3.61, HBA 7, HBD 0, PSA 71.29, QED 0.65
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12)c1cccnc1
InChIKey: TVZWWNJPVPFXBW-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 = 11.19 nM (pChEMBL 7.949999809265137)
Descriptors: MW 427.46, ALogP 3.47, HBA 6, HBD 2, PSA 92.37, QED 0.52
Compound (SMILES): CCC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(C)c2c(N)ncnc21
InChIKey: YHRHHMKECWHDJH-UHFFFAOYSA-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:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.89, ALogP 4.1, HBA 8, HBD 1, PSA 100.33, QED 0.47
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NCC(=O)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: YXHCAUJPZTWEJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 507.37, ALogP 2.03, HBA 7, HBD 2, PSA 119.39, QED 0.53
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(CC(F)F)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OQUMDQNGXUWVPP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 690.84, ALogP 5.46, HBA 8, HBD 2, PSA 104.6, QED 0.23
Compound (SMILES): CC1CNS(=O)(=O)c2ccc(Cl)cc21
InChIKey: SQXGEAVSGWBIEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 231.7, ALogP 1.74, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: CERIPRZEHVWUHP-WXEDCJPGSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 600.67, ALogP 0.67, HBA 8, HBD 5, PSA 191.44, QED 0.2
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCOCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: ZCJNGJUPLOLQFH-CMKODMSKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 572.65, ALogP 1.92, HBA 7, HBD 3, PSA 143.14, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)on1
InChIKey: SJECNLNLISTAMN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 456.51, ALogP 5.63, HBA 6, HBD 5, PSA 136.55, QED 0.23
Compound (SMILES): CC(Oc1ccccc1C1CC1)C(=O)N[C@H]1CCNC[C@@H]1F
InChIKey: WMIYGEKCPSTVIE-CNSWMUILSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at SSTR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cellular cAMP level incubated for 30 mins by HTRF analysis
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 306.38, ALogP 2.15, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): O=C(c1ccc2c(c1)Nc1ccccc1S2)c1c(-c2ccccc2)nc2ccccn12
InChIKey: IIDAPSMPLIINPO-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.51, ALogP 6.44, HBA 5, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4ccc(Cl)cc4)CCCCC3)c2c1
InChIKey: QCWLBLHKLZUHGV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 658.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 468.99, ALogP 5.01, HBA 3, HBD 4, PSA 95.25, QED 0.39
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC3CCN(CC4CCOCC4)CC3)c(n1)N2
InChIKey: NQSLOMAYSOUYFR-UPHRSURJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 503.61, ALogP 3.07, HBA 9, HBD 3, PSA 124.43, QED 0.54
Compound (SMILES): CC(=C(c1ccccc1)c1ccc(NCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1
InChIKey: LLZOQWPBWKNHET-UHFFFAOYSA-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 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 528.65, ALogP 7.78, HBA 4, HBD 2, PSA 71.33, QED 0.08
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc32)cc1
InChIKey: YKKRBDGCEYUDRG-GOSISDBHSA-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 = 3672 nM (pChEMBL 5.429999828338623)
Descriptors: MW 487.59, ALogP 4.35, HBA 7, HBD 1, PSA 93.11, QED 0.41
Compound (SMILES): COc1ccc(C2COc3cc(OCc4c(C)cc(C)cc4C)ccc3C2=O)cc1
InChIKey: RNPMBRVHVZNARZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin activated human TRPV1 expressed in HEK293 cells incubated for 30 mins by fluorescence assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.49, ALogP 5.56, HBA 4, HBD 0, PSA 44.76, QED 0.56
Compound (SMILES): CCCOc1ccc(Cl)cc1Cn1cc(-c2ccc(F)cc2)nn1
InChIKey: MKLLPOQHLGNIQO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 345.81, ALogP 4.57, HBA 4, HBD 0, PSA 39.94, QED 0.66
Compound (SMILES): CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
InChIKey: XAUDCIZFSQEZFS-KBZJYINFSA-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) protein-protein interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1852.2
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: XRNMXYFPRAKGKX-NURSFMCSSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 353.19
Compound (SMILES): Cl.NCC(=O)NCc1ccc(Cn2nnc(-c3ccccc3)n2)cc1
InChIKey: RELZCQYFYSZPJM-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 322.37, ALogP 0.96, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1[N+](=O)[O-]
InChIKey: CFBFCDUHXHPLKU-FJNJALAMSA-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 493.97, ALogP 3.27, HBA 7, HBD 0, PSA 116.05, QED 0.25
Compound (SMILES): O=CN(O)C[C@H](O)C[C@H](O)CCP(=O)(O)O
InChIKey: GOVMEJHTXIFUEW-RNFRBKRXSA-N
Target: Phosphoheptose isomerase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q93UJ2
Assay: Inhibition of Burkholderia pseudomallei K96243 GMHA expressed in Escherichia coli BL21 (DE3) cells using sedoheptulose-7-phosphate as substrate preincubated for 30 mins followed by substrate and ATP addition measured after 30 mins by luminescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 257.18, ALogP -1.49, HBA 5, HBD 5, PSA 138.53, QED 0.15
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(CN3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: WZSQSANYFAMVOB-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 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 834.01, ALogP 8.15, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C)n([C@H](C)c3ccccc3)c12
InChIKey: LJVBCQJBIHMYGJ-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 412.49, ALogP 5.78, HBA 6, HBD 0, PSA 65.97, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CC3(C(=O)O)CCC3)C2)c(OC(F)F)n1
InChIKey: ATLZMNIWJKIJGC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 515.56, ALogP 4.48, HBA 5, HBD 2, PSA 108.83, QED 0.51
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: KGAOMXUAIKVFJA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.67, ALogP 3.9, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): COC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OCC[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: XZJYBMADQLZNRL-HOTGVXAUSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) incubated for 1 hr by chemiluminescence based microplate reader assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 594.51, ALogP 2.54, HBA 9, HBD 2, PSA 121.91, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC[S+](C)[O-]
InChIKey: GMPXOEASVYZFKT-LTWYSMNZSA-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 561.68, ALogP 2.65, HBA 6, HBD 3, PSA 136.66, QED 0.23
Compound (SMILES): NCC(=O)Nc1ccc(-c2ccco2)cc1
InChIKey: OUUHMSMNRANRDV-UHFFFAOYSA-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 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 216.24, ALogP 1.84, HBA 3, HBD 2, PSA 68.26, QED 0.82
Compound (SMILES): C[n+]1ccc(/C=C/c2cc3c(O)c(c2)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN4C(=O)C(=O)c5cc(F)ccc54)nn2)Cc2cc(/C=C/c4cc[n+](C)cc4)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN4C(=O)C(=O)c5cc(F)ccc54)nn2)C3)cc1.[I-].[I-]
InChIKey: ZEBKZRJUCGZXQF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Aromatase by fluorimetric assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1345.56
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cccc(Cl)c2)cn(-c2cccnc2)c1=O
InChIKey: ZARIXTUHKSTYAP-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 = 9990 nM (pChEMBL 5)
Descriptors: MW 383.84, ALogP 5.09, HBA 4, HBD 0, PSA 58.68, QED 0.49
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(-c4ccoc4)c3c2)c1
InChIKey: XEIKXPFGCOVPNV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 310.3, ALogP 4.69, HBA 2, HBD 1, PSA 41.82, QED 0.6
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: BTJHNHKMMJBRLF-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to CBL-B (unknown origin) assessed as dissociation constant
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.44, ALogP 3.92, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(-c3ccc(OCCCN4CCOCC4)cc3F)c2)cc1
InChIKey: KHFJXOZWOWAKAW-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 Fluo4-AM dye based FLIPR assay
Measurement: EC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 492.59, ALogP 5.22, HBA 5, HBD 2, PSA 71.03, QED 0.34
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: IOMLCHNINUASLN-FZLNFISESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 750.9, ALogP 3.96, HBA 8, HBD 5, PSA 172.77, QED 0.2
Compound (SMILES): O=C(COc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: OFRYMWWULRQQJP-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 244.25, ALogP 2.36, HBA 4, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(Cc2ccccc2)C1=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: AVSCEEFNRNVFFC-BVDVTYOLSA-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 582.68, ALogP 0.39, HBA 8, HBD 5, PSA 191.44, QED 0.2
Compound (SMILES): COc1ccc2cc1Nc1ncc(Cl)c(n1)NCCCN(C)C2=O
InChIKey: NALFTJSGERVZGL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 347.81, ALogP 2.77, HBA 6, HBD 2, PSA 79.38, QED 0.83
Compound (SMILES): COc1cccc(C)c1N1CC[C@@H](n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(OC)cccc32)C1
InChIKey: FJYQNKXHNBOYFG-HXUWFJFHSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 511.54, ALogP 5.65, HBA 6, HBD 0, PSA 48.63, QED 0.34
Compound (SMILES): COc1cc2c[n+](CCO)c3ccc(F)cc3c2cc1-c1ccc2c(c1)OCO2.[Br-]
InChIKey: MJAIVZMHNXWNIW-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.41, ALogP 3.82, HBA 4, HBD 1, PSA 51.8, QED 0.42
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2cccc(-c3ncon3)c2)c1
InChIKey: FASRRZAOIXPOCE-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 444.56, ALogP 5.32, HBA 6, HBD 0, PSA 72.12, QED 0.42
Compound (SMILES): Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(OC(F)(F)F)c1)nn2CC1COC1
InChIKey: XLNKRHAGHMQMQS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 540.5, ALogP 3.05, HBA 8, HBD 2, PSA 128.36, QED 0.38
Compound (SMILES): COc1ccccc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: RWZSQFONNWMIFL-FOEVPDMQSA-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 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 494.49, ALogP 3.55, HBA 5, HBD 2, PSA 101.57, QED 0.6
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(-c4cc5ccccc5s4)c3)c2=O)n[nH]c1=O
InChIKey: JDGJHHOMHYFYKZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate preincubated with compound for 1 hr followed by substrate addition in presence of biotin-labeled dNTPs by ELISA analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 532.93, ALogP 5.66, HBA 7, HBD 1, PSA 81.91, QED 0.32
Compound (SMILES): c1cnc2ccc(Cc3nnc4ccc(-c5ccc6c(c5)OCO6)nn34)cc2c1
InChIKey: YHJZCSWLDZDXSH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 11.19 nM (pChEMBL 7.949999809265137)
Descriptors: MW 381.4, ALogP 3.66, HBA 7, HBD 0, PSA 74.43, QED 0.47
Compound (SMILES): CN1CC=C(c2cc3cc(-c4csc(C(=O)NCC(F)(F)F)c4)cnc3[nH]2)CC1
InChIKey: YXWUOTFKHVEFBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 420.46, ALogP 4.3, HBA 4, HBD 2, PSA 61.02, QED 0.66
Compound (SMILES): CCCN(Cc1ccccc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: XYAZKRNQVVFBMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.49, ALogP 5.68, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1C[C@H]2CC[C@@H](C1)[C@@H]2N
InChIKey: GJMVLMAOGOJJAE-FVCICTRLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.49, ALogP 2.96, HBA 8, HBD 3, PSA 135.94, QED 0.51
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCC(=O)NS(=O)(=O)c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc(C)cc4)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NHUDHYQXKUKGTJ-RBILZLPXSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1227.49
Compound (SMILES): CC1CCC2(CC1)NC=CN=C2NCc1ccccc1Cl
InChIKey: PMPSYWCZCLYFAM-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWD1
Assay: Inhibition of Acetyl-CoA acetyltransferase (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.84, ALogP 3.85, HBA 3, HBD 2, PSA 36.42, QED 0.87
Compound (SMILES): N#Cc1ccc(OCCn2cnc3c(N)ncnc32)cc1
InChIKey: ZNRRBKKNBIYMJF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 280.29, ALogP 1.36, HBA 7, HBD 1, PSA 102.64, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c[n+](NCCO)c1ccc(F)cc21.[Br-]
InChIKey: WCJUEDNSVVITRT-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.31, ALogP 1.96, HBA 3, HBD 2, PSA 45.37, QED 0.57
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: TYCXSDYUDCPBTN-NXWNEQKCSA-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 = 259.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 591.74, ALogP 0.71, HBA 7, HBD 5, PSA 170.93, QED 0.21
Compound (SMILES): CC(=O)Oc1ccc(COc2ccc(/C=C/C=C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: LSBQCXQHKKHKPG-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.39, ALogP 2.5, HBA 6, HBD 2, PSA 110.8, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(/C=C/C=C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: JRKNHZLOYKRHNB-SNAWJCMRSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.47, ALogP 3.87, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): NCC(O)CNS(=O)(=O)c1ccccc1F
InChIKey: XRJZVFBXOJFVLU-UHFFFAOYSA-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 = 180000 nM (pChEMBL 3.75)
Descriptors: MW 248.28, ALogP -0.58, HBA 4, HBD 3, PSA 92.42, QED 0.65
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3NC(=O)CC#N)c(C)c2)cc1
InChIKey: HSDKBVYWLGOPDX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 475.57, ALogP 4.49, HBA 5, HBD 2, PSA 116.13, QED 0.5
Compound (SMILES): Cn1c(C(=O)O)cc2ccc(N3CCC4(CC3)CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: WZDIHBZICYUXOM-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 = 1110.7 nM (pChEMBL 5.949999809265137)
Descriptors: MW 580.51, ALogP 7.68, HBA 6, HBD 1, PSA 80.73, QED 0.24
Compound (SMILES): CC(C)Oc1cc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cccc(C(F)F)n1
InChIKey: FFIWIGCUDVOVKT-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 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 442.47, ALogP 4.53, HBA 6, HBD 1, PSA 77.75, QED 0.61
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCNC(=O)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: SBEDHSKHWZKIJE-KUUIKYMGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1403.6
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCCCC4CN(CCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)N=N4)c4ncnc(N)c34)cc2)no1
InChIKey: LVPQPNLLAWYWCR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 857.98, ALogP 6.4, HBA 14, HBD 5, PSA 247.43, QED 0.06
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1ccoc1)NC(=O)C2=C(C)C
InChIKey: RCGOKZJNEVGPIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 424.48, ALogP 4.5, HBA 5, HBD 2, PSA 97.64, QED 0.59
Compound (SMILES): O=C(O)Cc1onc(-c2ccc(Oc3ccccc3)cc2)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: ZVIGFZOEHXQFAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.49, ALogP 7.22, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): Cc1onc(-c2c(Br)cccc2Br)c1C(=O)O/N=C(\N)c1ccc(Br)cn1
InChIKey: FWMROERRPLJSIH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 559.01, ALogP 4.81, HBA 6, HBD 1, PSA 103.6, QED 0.21
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NC3CCOCC3)c2)n1
InChIKey: MNKZDJDBWRVDBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 25.35 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.91, ALogP 3.24, HBA 8, HBD 2, PSA 93.96, QED 0.66
Compound (SMILES): CC(=O)N1CCN(CC(=O)NCC2(Cc3cccc4ccccc34)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: JDKKQJIZYUQXMT-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 512.7, ALogP 3.95, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccc(C(F)(F)F)cc3)CC2)c(OC)c1OC
InChIKey: XNBPOSOUABYURO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 (unknown origin)
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 628.65, ALogP 3.71, HBA 7, HBD 3, PSA 144.74, QED 0.23
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccn1
InChIKey: PBBZVNOVLFQGQE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 331.42, ALogP 3.95, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): CN(CC#CC1CCCCC1)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
InChIKey: JGGCJDKYSHRUDW-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DprE1 expressed in Escherichia coli measured after 120 mins by Amplex Red/peroxidase coupled assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 425.43, ALogP 4.6, HBA 6, HBD 0, PSA 76.34, QED 0.41
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Br)cc1[N+](=O)[O-]
InChIKey: GHCUKBJWQNQOFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 487.29, ALogP 4.34, HBA 8, HBD 2, PSA 127.37, QED 0.24
Compound (SMILES): CC(C)OC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: IEAVEWNOYCGXRF-TUBSDBEDSA-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 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 511.47, ALogP 4.79, HBA 5, HBD 0, PSA 72.91, QED 0.41
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3c(cnc3C(C)(C)O)C2)c2nc(C)c(C)nc21
InChIKey: VJZGJJHEEQMXDH-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 489.58, ALogP 3.02, HBA 9, HBD 3, PSA 135.32, QED 0.4
Compound (SMILES): COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cn1
InChIKey: GHTNHQXGRXNMDC-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 273.25, ALogP 0.4, HBA 5, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): COc1ccc(CCn2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: NIPGVQOBZGZIRG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 352.43, ALogP 4.34, HBA 5, HBD 2, PSA 67.51, QED 0.69
Compound (SMILES): O=C(O)c1cc(F)ccc1Nc1cccc(Cl)c1-c1ccccc1
InChIKey: SQBLSUWMJNVDPR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to N-terminal 6His-tagged full length FABP4 (unknown origin) expressed in Escherichia coli ER2566 assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.77, ALogP 5.59, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(N(C)C)cc2)NC1=O
InChIKey: GCGSLUHPRFVNGO-XTGJAHIBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 645.89, ALogP 4.99, HBA 5, HBD 4, PSA 119.64, QED 0.19
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc[nH]1
InChIKey: GYNYHGLQLHVHJL-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 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 311.43, ALogP 3.05, HBA 2, HBD 2, PSA 48.13, QED 0.86
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2Cl)c1Cl
InChIKey: NTQPRISGGNKPKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 459.33, ALogP 4.27, HBA 6, HBD 2, PSA 93.09, QED 0.57
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c(F)c1F
InChIKey: PUSYTSRVQPALCG-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 = 257.85 nM (pChEMBL 6.590000152587891)
Descriptors: MW 435.48, ALogP 4.33, HBA 5, HBD 1, PSA 57.28, QED 0.52