lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(N2CCN(c3ncnc4sc5c(c34)CCNC5)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: JUSDIGFHFLMGBK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant N-terminal his-6 tagged human CK2alpha extracted from Escherichia coli C41 (DE3) cells using H-RRRDDDSDDD-NH2 as substrate incubated for 10 mins in presence of ATP by radiometric kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.47, ALogP 2.8, HBA 6, HBD 1, PSA 44.29, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(F)cc2)C(=O)NC3)cn1
InChIKey: BPFJLTWVXHBHCL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulator activity at glutamate-stimulated rat mGluR2 receptor expressed in HEK293 cells assessed as inhibition of thallium flux preincubated for 2 mins 20 secs followed by glutamate addition and measured for 2.5 mins by fluorescence based analysis
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 318.35, ALogP 4.11, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCO)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2C)C(=N)N1CCc1ccc(F)cc1
InChIKey: IVFVJHDUXOLBIQ-YVKRFGKHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 698.98, ALogP 2.86, HBA 6, HBD 6, PSA 143.48, QED 0.13
Compound (SMILES): CC(C)c1cccc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)CCC3)c1
InChIKey: MLJDHGRPICLWDY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.6, ALogP 5.3, HBA 5, HBD 3, PSA 108.64, QED 0.44
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: WCPPIWIMDFTABK-CLLDFNAGSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 497.61, ALogP 4.32, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc(N3CCN(C)CC3)c3ccccc3n2)cc1
InChIKey: DFHITSRVSORIFS-UHFFFAOYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Binding affinity to N-terminal GST tagged SOS2 (562 to 1047 residues) (unknown origin) extracted from Escherichia coli strain BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 349.44, ALogP 3.13, HBA 6, HBD 1, PSA 53.52, QED 0.78
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIKey: MPJURNPNPDQYSY-RTWAWAEBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU-243 from Sabra rat brain synaptosome CB1 receptor assessed as inhibition constant incubated for 90 mins
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 370.58, ALogP 7.36, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCCCN3CCC(c4ccc5c(c4)C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)no2)C(C)C)cc1
InChIKey: BCFXYRJITKSCTA-LGCRIPIUSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 932.59, ALogP 8.72, HBA 12, HBD 2, PSA 155.92, QED 0.1
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: VCZGBBJYAWFMPB-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 421.33, ALogP 2.17, HBA 7, HBD 1, PSA 103.42, QED 0.68
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(S(C)(=O)=O)cc4)n3)cc21
InChIKey: PDHUXFWSGVBZNI-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 422.51, ALogP 3.31, HBA 6, HBD 2, PSA 101.05, QED 0.67
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CC4CCCCC4C3)nc2cc1OCCCN1CCCCC1
InChIKey: GRKVEOAOEMEXPW-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 578.85, ALogP 5.83, HBA 8, HBD 0, PSA 57.2, QED 0.33
Compound (SMILES): C[C@H](C(=O)Nc1nccs1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FNJZJKSBWHLMKD-LRJPWJCLSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 14240 nM (pChEMBL 4.849999904632568)
Descriptors: MW 491.66, ALogP 5.35, HBA 6, HBD 1, PSA 99.92, QED 0.61
Compound (SMILES): Cc1nc(-c2ccc(OCC3CCC3)cc2)sc1C(=O)O
InChIKey: BVEHMMPZTJRTPW-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 303.38, ALogP 4, HBA 4, HBD 1, PSA 59.42, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1ccccc1F
InChIKey: LBFKWDZYIQASBU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 413.37, ALogP 5.56, HBA 2, HBD 2, PSA 57.78, QED 0.43
Compound (SMILES): CNc1ncc2c(-c3nc4c(Cl)cc(OC)cc4s3)cc(C)cc2n1
InChIKey: FBJBKDPNXFAIAH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 370.87, ALogP 4.92, HBA 6, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): N#Cc1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4c(F)cccc4F)c3)c(=O)c2c1
InChIKey: ZCLCBPITLFHACB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 507.31, ALogP 4.64, HBA 6, HBD 1, PSA 104.85, QED 0.41
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: ACJWBRBQIPIXBX-RMHUCFSZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 594.88, ALogP 7.26, HBA 4, HBD 2, PSA 84.5, QED 0.36
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Br)cc3)cc(-c3ccc(N(C)C)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: PSAOJPDIWFINHC-PXPWAULYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 incubated for 30 mins by microplate reader assay
Measurement: IC50 = 64.27 nM (pChEMBL 7.190000057220459)
Descriptors: MW 758.65, ALogP 4.01, HBA 13, HBD 2, PSA 167.51, QED 0.17
Compound (SMILES): O=C1C[C@H]2Cc3ccccc3N2C(=O)c2cncc(c2)/C=C/CCCCCOC(=O)[C@@H](Cc2ccc(Cl)cc2)N1
InChIKey: ZASLDSONXYVMHT-NKBQLAKTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 558.08, ALogP 5.55, HBA 5, HBD 1, PSA 88.6, QED 0.42
Compound (SMILES): CN(c1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1)S(=O)(=O)c1ccccc1
InChIKey: FZSKHODKPDRZIB-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 471.54, ALogP 4.67, HBA 4, HBD 1, PSA 86.79, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(B(O)O)c3)cc2Br)[C@H]1NC(C)=O
InChIKey: CBRKSGAROLJHCO-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 603.32
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)CC2)ncc1CO
InChIKey: KKBLCIGAWAMRPQ-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
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 682.85, ALogP 5.14, HBA 10, HBD 3, PSA 151.91, QED 0.21
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cncc(Cl)c3)n2)cc1
InChIKey: SMXFKVBPOFXCQE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 423.78, ALogP 4.44, HBA 6, HBD 2, PSA 89.03, QED 0.63
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)C1
InChIKey: JVFAOCFMASFRKM-MEDUHNTESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 435.51, ALogP 3.09, HBA 7, HBD 3, PSA 129.89, QED 0.41
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(N(C)S(C)(=O)=O)cc2)nnn1C)c1ccccc1Cl
InChIKey: FGRVJMXBNPODHR-CYBMUJFWSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 463.95, ALogP 3.84, HBA 7, HBD 1, PSA 106.42, QED 0.59
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1cccc(OC(F)(F)F)c1
InChIKey: BXRYGPLIOUBQCA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 375.39, ALogP 5.26, HBA 4, HBD 1, PSA 39.08, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Nc3cccc(/C(N)=N/O)c3)c2c1
InChIKey: MXWPEPSYKDACAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 367.41, ALogP 2.64, HBA 4, HBD 5, PSA 124.76, QED 0.2
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C1CC12CCCC2)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: NOOQDDMQDIIQBJ-JKGBFCRXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 554.67, ALogP 6.41, HBA 4, HBD 4, PSA 107.11, QED 0.17
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCC(COc2ccc(C(=O)O)cc2Cl)CC1
InChIKey: AZXKKYDFIWDNOE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 537.87, ALogP 7.41, HBA 5, HBD 1, PSA 75.8, QED 0.32
Compound (SMILES): COc1ccc(OC)c(C(=O)NCc2cnn3ccccc23)c1
InChIKey: AOVRDIARVXDOQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 311.34, ALogP 2.28, HBA 5, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cn(Cc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c3ccccc23)cc1
InChIKey: GYWNYTUZNTVKCW-XNTDXEJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human Carbonic anhyrase 1 assessed as inhibition constant pre-incubated for 10 mins by stopped-flow instrument based assay
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.58, ALogP 4.12, HBA 7, HBD 1, PSA 112.87, QED 0.27
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cccc(F)n4)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: SCCUMWCAEMCRED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.41, ALogP 3.96, HBA 7, HBD 0, PSA 86.03, QED 0.33
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)/C=C/C(=O)NC3CC3)c2)n1
InChIKey: FXDKUMCFWIDRAR-DGXIYAMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 622.73, ALogP 3.38, HBA 8, HBD 4, PSA 152.04, QED 0.14
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccn34)nc2N1Cc1ccccc1
InChIKey: WFSUPGQBMXEDEH-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 356.39, ALogP 3.32, HBA 5, HBD 0, PSA 59.73, QED 0.56
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: MIYINKJCUZULNK-VIFPVBQESA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.44, ALogP -0.83, HBA 9, HBD 8, PSA 259.69, QED 0.22
Compound (SMILES): Cc1nc(-c2ccc(OCCC(C)C)cc2)sc1C(=O)O
InChIKey: KZNNAZUBQGEEKC-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 59.21 nM (pChEMBL 7.230000019073486)
Descriptors: MW 305.4, ALogP 4.24, HBA 4, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): CC(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: ZRIUOJCZGYZBQA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 419.5, ALogP 5.34, HBA 4, HBD 1, PSA 76.38, QED 0.47
Compound (SMILES): OC1CCN(C(=S)SSc2ccc(F)cc2)CC1
InChIKey: YEFXFLLBKXHVRB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N/C terminal 6his tagged 3CL protease extracted from Escherichia coli BL21(DE3) using CA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 303.45, ALogP 3.31, HBA 4, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ccn2)cn1)NO
InChIKey: HXSDZPYNPAKBKF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 640.5 nM (pChEMBL 6.190000057220459)
Descriptors: MW 582.58, ALogP 6.86, HBA 7, HBD 4, PSA 130.4, QED 0.08
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@@H](N)C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: UUNYQEVTTKVFKN-TUGCOKMYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 678.7, ALogP 3.8, HBA 7, HBD 4, PSA 162.5, QED 0.27
Compound (SMILES): COc1ncc(-c2ccc3c(n2)C(=O)C(N)=CC3=O)cn1
InChIKey: SBZHVKIPZFKARW-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 35420 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.26, ALogP 0.77, HBA 7, HBD 1, PSA 108.06, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)nc12
InChIKey: RFEDOFQTGWUOSB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.21, ALogP 3.48, HBA 3, HBD 2, PSA 74.85, QED 0.69
Compound (SMILES): Cc1nc(-c2sc3nc4ccccc4n3c2C)ccc1C(=O)NNC(=O)Nc1ccccc1
InChIKey: HDHVBONRYXNNBE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 456.53, ALogP 4.69, HBA 6, HBD 3, PSA 100.42, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(CCO)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: AESZHYKARDHANE-KBXIRKQOSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 541.05, ALogP 4.44, HBA 8, HBD 3, PSA 130.2, QED 0.31
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(=O)(=O)Cc1ccccc1
InChIKey: KUOSCQBEBHCSAM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 582.61, ALogP 5.31, HBA 7, HBD 3, PSA 116.32, QED 0.24
Compound (SMILES): c1ccc([C@@H]2CCO[C@@]3(CCCN(Cc4cccnc4)CC3)C2)cc1
InChIKey: JFWJMRDCHGWLRB-FGZHOGPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 336.48, ALogP 4.4, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CO[C@@H]1C[C@@H]2CC(=O)N(C)[C@H](Cc3ccc(Cl)cc3Cl)C(=O)NCCCCC/C=C/c3cncc(c3)C(=O)N2C1
InChIKey: VEDOOLOHVQEPHL-HJIZEMOXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 587.55, ALogP 4.78, HBA 5, HBD 1, PSA 91.84, QED 0.56
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)Nc1ccccc1F
InChIKey: TUIXJNISBJBDEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 488.53, ALogP 4.03, HBA 7, HBD 4, PSA 117.9, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)c(-c5ccccc5)c34)s2)cc1
InChIKey: KMQYQLKJWQVRME-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 552.64, ALogP 7.21, HBA 9, HBD 2, PSA 115.06, QED 0.16
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C1CC2(CCNCC2)C1)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: DXDKTMMZZVZWIV-MHZLTWQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 583.71, ALogP 5.61, HBA 5, HBD 5, PSA 119.14, QED 0.16
Compound (SMILES): CCCN1CCc2ccsc2C1CN
InChIKey: YIRFSRUDZFRBBF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 7973 nM (pChEMBL 5.099999904632568)
Descriptors: MW 210.35, ALogP 2.02, HBA 3, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): Fc1ccc(CNC(=S)Nc2ccc3nc(-c4ccc(Br)s4)c(-c4ccc(Br)s4)nc3c2)cc1
InChIKey: DPIGCCNOEMHQIW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 634.42, ALogP 8.24, HBA 5, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): Cn1nncc1-c1cc2cc(Nc3cc(C(C)(C)O)ccn3)ncc2c(N)n1
InChIKey: HRQFORHZHMCCJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MASTL (1 to 879 residues) expressed in baculovirus infected Sf21 cells using AQT0693 as substrate
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 376.42, ALogP 2.37, HBA 9, HBD 3, PSA 127.66, QED 0.5
Compound (SMILES): CN1CCC(Oc2c(Cc3ccccc3)cccc2C(=O)O)CC1
InChIKey: SWXPGGJBCIUNHR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 325.41, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: NOCAVFPWZZYZMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 557.6, ALogP 1.9, HBA 7, HBD 3, PSA 155.04, QED 0.4
Compound (SMILES): CCN1Cc2cc(OC)c(OC)cc2-c2cccc(NC(=O)Nc3cccc4c3N(CC)Cc3cc(OC)c(OC)cc3-4)c21
InChIKey: IIWNONDEMDMONX-UHFFFAOYSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC9
Assay: Binding affinity to SARS-CoV-2 N-pro assessed as dissociation constant by SPR analysis
Measurement: Kd = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 594.71, ALogP 7.38, HBA 7, HBD 2, PSA 84.53, QED 0.22
Compound (SMILES): CCc1cc2ncc(CN3CC=C(c4ccc(C#N)cc4F)CC3)cc2[nH]c1=O
InChIKey: DGBDJYNQTMFIQA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 388.45, ALogP 3.79, HBA 4, HBD 1, PSA 72.78, QED 0.74
Compound (SMILES): c1ccc(Cc2ccccc2OC2CCN(CCCCc3nnn[nH]3)CC2)cc1
InChIKey: YCTVAESEUKBUJF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.52, ALogP 3.66, HBA 5, HBD 1, PSA 66.93, QED 0.56
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc(CN5CCN(C(C)=O)CC5)co4)cc3OC)nc2N1C1CCCC1
InChIKey: CMJXPOFVMOYDHQ-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 588.71, ALogP 4.05, HBA 10, HBD 1, PSA 120.17, QED 0.41
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(Cl)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AHNVSUZPRXWWIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 81340 nM (pChEMBL 4.090000152587891)
Descriptors: MW 497.96, ALogP 4.49, HBA 6, HBD 3, PSA 128.34, QED 0.36
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCC(N6CCN(CCCC#Cc7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: YMWXRYMHVVNQIJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) preincubated for 10 mins followed by substrate/ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.371 nM (pChEMBL 9.430000305175781)
Descriptors: MW 913.1, ALogP 4.31, HBA 14, HBD 1, PSA 158.78, QED 0.11
Compound (SMILES): Cn1c(=O)c2c(nc(Oc3ccc(C=O)cc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: NZKHMJPRDCYCTM-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 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 459.29, ALogP 3.39, HBA 8, HBD 0, PSA 88.12, QED 0.43
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccccc2)cs1)NO
InChIKey: CJNQSENPNIDAIO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 349.41, ALogP 2.54, HBA 6, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): Cc1cc(Oc2cc(C)n(C)n2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: SDTROLKLSQOQPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 341.35, ALogP 3.01, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccc(NC(=O)CCCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: LJWDTIYGUZVEDX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 680.88, ALogP 7.85, HBA 8, HBD 4, PSA 159.23, QED 0.07
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: QWXPCYFAVKGZTB-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 466.3, ALogP 4.95, HBA 5, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): O=C(CCSc1nc2ccccc2o1)Nc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
InChIKey: ZMTJVNQKSUAHCR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.57, ALogP 4.46, HBA 7, HBD 3, PSA 130.4, QED 0.31
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(I)cc14
InChIKey: XYTSKCFJQDZPOL-ZQUMFQRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 448.3, ALogP 3.44, HBA 4, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3ccccc3n(Cc3ccc(C(F)(F)F)cc3)c2cn1
InChIKey: WNZOIZKSJMHJNT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 12480 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.46, ALogP 5.58, HBA 4, HBD 1, PSA 59.81, QED 0.37
Compound (SMILES): O=C(Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1CCC2)NS(=O)(=O)N1CCOCC1
InChIKey: WTTBWRJCVFMJKP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.49, ALogP 2.45, HBA 6, HBD 2, PSA 130.88, QED 0.54
Compound (SMILES): CCc1nc(CC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: DIGITNJNKDAVTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2466 nM (pChEMBL 5.610000133514404)
Descriptors: MW 543.64, ALogP 7.09, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N6CCC(O)CC6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: WRQUDFMRNBKTHP-YABBVRICSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 567.49, ALogP 3.2, HBA 9, HBD 4, PSA 133.55, QED 0.29
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3cccc(F)c3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NCJKZYZUTCTNGZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 556.08, ALogP 6.31, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): c1cc2c(cc1C1CCOC3(CCN(CC4CCCC4)CC3)C1)CCO2
InChIKey: FVDYAROIOZGHPB-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 guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 355.52, ALogP 4.54, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CC(=O)N1C[C@H](c2ccc(F)cc2)N(C(=O)C(=O)Nc2cnc(N)c(C)c2)C[C@H]1C
InChIKey: UQYDKPYHRYXDRZ-FZKQIMNGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 413.45, ALogP 1.87, HBA 5, HBD 2, PSA 108.63, QED 0.73
Compound (SMILES): Cc1nc(CC2CCN(c3ccc(-c4ccccc4)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: KTRGKAORVQJKCL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.53, ALogP 3.43, HBA 6, HBD 3, PSA 115.65, QED 0.49
Compound (SMILES): Cc1nc(NC(=O)CC(C)(C)C)sc1-c1ccc(Cl)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c1
InChIKey: XKNDLLYEARDGQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.13, ALogP 4.95, HBA 7, HBD 3, PSA 126.49, QED 0.4
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3CCOC3)C[C@@H]2C1
InChIKey: OXKGTOAHTYULQD-IVGNWBEBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using LRRKide as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 391.52, ALogP 3.28, HBA 6, HBD 0, PSA 48.11, QED 0.69
Compound (SMILES): CCn1c(N[C@H]2C[C@H](NC(=O)c3ccccc3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: RSFVNAPMBOSQRU-SHTZXODSSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.88, ALogP 3.17, HBA 5, HBD 2, PSA 76.02, QED 0.8
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2cc(Cl)ccc12
InChIKey: AIOHSWGWSSJGHL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 4826 nM (pChEMBL 5.320000171661377)
Descriptors: MW 353.73, ALogP 5.48, HBA 1, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(Br)c(NS(=O)(=O)c2cc(Cl)ccc2C)c1
InChIKey: PDWYJGWBPPWNRG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.71, ALogP 3.57, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: BMTFRKFCAGGNKN-CEEHFJRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 596.9, ALogP 7.05, HBA 4, HBD 3, PSA 87.66, QED 0.32
Compound (SMILES): Fc1cccc2cc[nH]c12
InChIKey: XONKJZDHGCMRRF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 135.14, ALogP 2.31, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): COc1cn(Cc2cn(-c3ccc(Cl)nc3C#N)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: XACKOZYBLPEJEB-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 554.79, ALogP 3.96, HBA 11, HBD 0, PSA 129.33, QED 0.29
Compound (SMILES): COc1ccc(-c2cn(CCCCCCC(=O)NO)c3ccc(C#N)cc23)cc1OC
InChIKey: PBHSOTYDKKWYQD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.5, ALogP 4.65, HBA 6, HBD 2, PSA 96.51, QED 0.28
Compound (SMILES): COc1cc(F)ccc1[C@H]1CSc2cc(O)ccc2[C@H]1c1ccc(NC2CN(CCCF)C2)cc1
InChIKey: FOQJPVTWIRLVHN-LEAFIULHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 496.62, ALogP 6.02, HBA 5, HBD 2, PSA 44.73, QED 0.4
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C(C)C)nc3C)oc12
InChIKey: AGWYRFVJWSGEKF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 543.64, ALogP 7.4, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CCCC3)ccc2c1=O
InChIKey: YQLIUJAMFKYQRM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 504.58, ALogP 4.96, HBA 5, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): O=c1c(NCCc2ccc(N3CCCC3)cc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: QJGDGBLSCOOWLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.89, ALogP 3.93, HBA 5, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c3c2cnn3C)C1
InChIKey: JBOFUERTKZRTJW-KSFYIVLOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 546.7, ALogP 3.91, HBA 9, HBD 2, PSA 122.27, QED 0.37
Compound (SMILES): COCCOc1ccc(-c2ccc3c(n2)C(=O)C(N)=CC3=O)cc1
InChIKey: YPCUTIARUNDKRX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 324.34, ALogP 2, HBA 6, HBD 1, PSA 91.51, QED 0.85
Compound (SMILES): CS(=O)(=O)N1CCN(c2ncnc3c2ccn3[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)CC1
InChIKey: QYCNSCUKKPYTPE-QMTRIVCPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 630.57, ALogP 2.32, HBA 10, HBD 3, PSA 150.7, QED 0.29
Compound (SMILES): CNc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: ZAAIRIXWNJOFIN-NJAFHUGGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 270.42, ALogP 3.42, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): NC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIKey: FRDXQKOHPMJZSP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 217.23, ALogP 0.34, HBA 3, HBD 2, PSA 88.84, QED 0.78
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCC2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC2)(c2ccccc2)O3)c1F
InChIKey: ZJGJYLNCIZSYRY-TXVKRTESSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 838.33, ALogP 5.4, HBA 10, HBD 3, PSA 169.6, QED 0.11
Compound (SMILES): CCOc1ccc(C(=O)NCc2ccc(-c3nn4c(CC)nnc4s3)cc2)cc1
InChIKey: HBQHJBRBAWCTJX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition measured upto 60 mins by absorbance based assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 407.5, ALogP 3.74, HBA 7, HBD 1, PSA 81.41, QED 0.5