lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(-c2ccc3c(-c4cnn(CCO)c4)n[nH]c3c2)ccn1
InChIKey: HLROOVMYINXATM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 21.84 nM (pChEMBL 7.659999847412109)
Descriptors: MW 320.36, ALogP 2.06, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): CN(C)c1ccc(C(C#N)N2CCN(CC(=O)Nc3c4c(nc5ccccc35)CCC4)CC2)cc1
InChIKey: PYAUILQEXURBDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 30 mins by Ellman's method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 468.61, ALogP 3.61, HBA 6, HBD 1, PSA 75.5, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nc3nonc3nc2NC2CCCCC2)c1O
InChIKey: NRFSBXOLSVFUTR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.44, ALogP 2.91, HBA 9, HBD 3, PSA 129.3, QED 0.56
Compound (SMILES): COc1ccc(F)c(CCCCCCOc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: ARRKUFGOWDIPSW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.52, ALogP 5.98, HBA 3, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)CCOC)CC3)ncc2F)cc(F)c1=O
InChIKey: LWOOFOGLLDUHOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.56, ALogP 2.41, HBA 8, HBD 1, PSA 106.42, QED 0.58
Compound (SMILES): CN(Cc1ccccc1)c1c/c(=N\c2ccc(F)c(Cl)c2)n(C)c(=O)n1C
InChIKey: IQSRVISPSUOICW-PTGBLXJZSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 386.86, ALogP 3.39, HBA 5, HBD 0, PSA 42.53, QED 0.69
Compound (SMILES): CN(C)C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C(F)(F)F)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2cc(CC(C)(C)O)ccc21
InChIKey: QDGFGVIPBGNRJG-DQQHMPIDSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Binding affinity to biotin-Tris NTA-neutravidin surface-immobilized C-terminal His-tagged human WRN (506 to 1068 residues) extracted from baculovirus infected Sf9 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 788.88, ALogP 4.31, HBA 7, HBD 4, PSA 156.84, QED 0.19
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nc3nonc3nc2NCC2CC2)c1O
InChIKey: QQEALRRFKZETPR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.39, ALogP 1.99, HBA 9, HBD 3, PSA 129.3, QED 0.56
Compound (SMILES): Cc1nc(NS(=O)(=O)c2c[nH]c3ncccc23)ccc1Cl
InChIKey: DPSVMRCELSYJKC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) preincubated with compound for 30 mins followed by substrate and ATP addition and measured after 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 322.78, ALogP 2.72, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): N#Cc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)cc1
InChIKey: UMRRCHQTLQHJFP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 7.68 nM (pChEMBL 8.119999885559082)
Descriptors: MW 305.36, ALogP 3.93, HBA 4, HBD 1, PSA 65.78, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(NNC(=O)c2ccc3ccccc3c2)nc1C
InChIKey: UCPJZIINNBPIIS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 PLpro using TLKGGI-AMC as substrate assessed as assessed as inhibition constant ny measuring fluorescence signal measured after 15 mins
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 355.42, ALogP 3.54, HBA 6, HBD 2, PSA 80.32, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3cc(F)cc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)nc2n1C1CCCC1
InChIKey: SWPMFAIVKJTEBQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 731.8 nM (pChEMBL 6.139999866485596)
Descriptors: MW 526.58, ALogP 4.77, HBA 7, HBD 3, PSA 134.82, QED 0.29
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)NCCO)n1
InChIKey: ANOIMWJHDKSQJW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using STK-Substrate 1-biotin as substrate assessed as inhibition rate measured after 50 mins by HTRF KinEASE-STK S1 kit
Measurement: IC50 = 37.89 nM (pChEMBL 7.420000076293945)
Descriptors: MW 512.01, ALogP 3.1, HBA 9, HBD 4, PSA 114.88, QED 0.34
Compound (SMILES): Cn1ccc(-c2ccc(CS(=O)(=O)N3OCC[C@H]3c3ccccc3)cc2)c1
InChIKey: GPJDWXCCKBLGRV-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 382.49, ALogP 3.9, HBA 4, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): Cc1cccc(C#Cc2ccc(O)c(C(=O)O)c2)c1
InChIKey: LQKVYNHRRIEFRD-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 252.27, ALogP 2.8, HBA 2, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): Cc1ccc([C@@H]2CCON2C(=O)C2CCN(c3ncc(F)c(-c4ccnn4C)n3)CC2)cn1
InChIKey: CNBBEZVIBSIZKK-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (1 to 375 residues) preincubated for 30 mins followed by ATP addition measured after 240 mins by ADP Glo assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 451.51, ALogP 2.84, HBA 8, HBD 0, PSA 89.27, QED 0.6
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]ccc12)c1ccccc1
InChIKey: ZFXKMXFCHUVWTF-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.29, ALogP 3.13, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ccccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: IVRPBAHFNLZOPF-OHRWXDHWSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 573.75, ALogP 5.14, HBA 8, HBD 3, PSA 89.44, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)c1O
InChIKey: MYRKLYSFODFAGD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 602.03, ALogP 4.24, HBA 14, HBD 3, PSA 190.49, QED 0.23
Compound (SMILES): O=C1c2cc(Cc3cc(F)cc(F)c3)nn2C[C@@H](O)CN1Cc1ccc(C(F)(F)F)cc1
InChIKey: WKTVXEJXGUMZQI-IBGZPJMESA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 451.4, ALogP 3.79, HBA 4, HBD 1, PSA 58.36, QED 0.61
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cc4nc(C(F)(F)F)ccc4[nH]3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: GWSPFOIQQZDZMP-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 778.11, ALogP 5.43, HBA 10, HBD 2, PSA 142.75, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)N[C@H]5CC[C@H](O)CC5)cc4)ccc3o2)cc1Cl
InChIKey: XSCZUSJFYKZSJB-ZCHYXAOWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 690.24, ALogP 8.05, HBA 5, HBD 3, PSA 125.87, QED 0.17
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1c(SCC(=O)NCc2ccccc2OC)[nH]c2ccccc12
InChIKey: CPXIQRVUHYINLV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 RdRp expressed in HEK293T cells co-transfected with pCoV-Gluc and pCOVID-nsp12/7/8 incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 535.69, ALogP 5.71, HBA 6, HBD 3, PSA 92.45, QED 0.2
Compound (SMILES): COC[C@@H](C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)nn1
InChIKey: INSWHBRQUAPOBX-MNOVXSKESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.43, ALogP 2.71, HBA 8, HBD 3, PSA 105.57, QED 0.57
Compound (SMILES): C=C(C)c1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: RPBDKVKSBFIQJC-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 385.33, ALogP 2.92, HBA 6, HBD 2, PSA 110, QED 0.7
Compound (SMILES): CN1CCN(c2cccc(-n3cnc(Nc4cnc(C#N)cn4)c3)c2)CC1
InChIKey: PWQYXNYCRXGTEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.43, ALogP 2.03, HBA 8, HBD 1, PSA 85.9, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)CC(C)C)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)CCC(=O)NCCCC23CC4CC(CCCNC(=O)CCC(=O)NCCCC[C@@H]5NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc6c[nH]c7ccccc67)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC5=O)(C2)CC(CCCNC(=O)CCC(=O)NCCCC[C@@H]2NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)(C4)C3)NC(=O)CNC1=O
InChIKey: JNASWROPGRUWJG-JGCWHUPFSA-N
Target: Tumor necrosis factor receptor superfamily member 10B (SINGLE PROTEIN), Homo sapiens
UniProt: O14763
Assay: Binding affinity to human recombinant DR5 assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.539 nM (pChEMBL 9.270000457763672)
Descriptors: MW 6483.79
Compound (SMILES): C=C1[C@H]2CC[C@@H]1[C@H](C(=O)Nc1ccc(F)c(C(F)(F)F)c1)[C@@H]2NC(=O)c1cc(F)c(F)cc1OC
InChIKey: WZLSKYLZCKQMJY-WVGOSAFVSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 498.42, ALogP 5.08, HBA 3, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): COc1ccc(F)c(CCCOc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: RHGBSNJNZBBFSE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.44, ALogP 4.81, HBA 3, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(NC(=O)c3cc(N4CCC[C@@H]4c4cc(F)ccc4F)c[nH]c3=O)cc2)CC1
InChIKey: KSWHPTNKIYWVJX-HHHXNRCGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 535.6, ALogP 3.91, HBA 5, HBD 2, PSA 88.75, QED 0.5
Compound (SMILES): O=C(NC1CC1)c1ccc2c3c1CCN3CCNC2
InChIKey: SODZSKFXEQWOEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 257.34, ALogP 1.04, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1)c1cc(N2CCC[C@@H]2c2cc(F)ccc2F)c[nH]c1=O
InChIKey: AXCSLFMIIFZNOQ-MUUNZHRXSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 656.71, ALogP 2.58, HBA 7, HBD 2, PSA 135.36, QED 0.4
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: XRSDHYZXCMXTEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 827.87, ALogP 5.93, HBA 12, HBD 3, PSA 198.88, QED 0.08
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)ccn1
InChIKey: ZWONNFONQDQXSN-RMKNXTFCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 312.38, ALogP 4.38, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cc4ncc(Br)cc4[nH]3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: IVKQUNXDEWKCDI-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 789.01, ALogP 5.17, HBA 10, HBD 2, PSA 142.75, QED 0.23
Compound (SMILES): COc1cc(N2CCCCC2)ccc1-n1cnc(Nc2cnc(C#N)cn2)c1
InChIKey: IIWUXSDPYUVDPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.44, ALogP 3.28, HBA 8, HBD 1, PSA 91.89, QED 0.73
Compound (SMILES): COc1cc2sc(C(=O)NCCC(=O)O)c(F)c2cc1OC
InChIKey: KJLZKQLYGGJWHO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.33, ALogP 2.26, HBA 5, HBD 2, PSA 84.86, QED 0.85
Compound (SMILES): CO[C@H]1C[C@@](c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CC6CC6C5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: FZPMJVISUGGOLC-MXSBGACTSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 538.57, ALogP 4.01, HBA 7, HBD 1, PSA 80.97, QED 0.4
Compound (SMILES): Oc1c(-c2nnc(N[C@@H]3CCCC[C@H]3O)c3cnccc23)ccc2c1CCO2
InChIKey: ADZWVGPBOVQOHU-IAGOWNOFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as decrease in IL-1beta level incubated for 3 hrs followed by nigericin stimulation for 1 hr by AlphaLisa assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.43, ALogP 3.05, HBA 7, HBD 3, PSA 100.39, QED 0.64
Compound (SMILES): COCc1cccc(CC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: LTOKSVFUTQZXGU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding affinity to N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 residues) expressed in Sf21 insect cells assessed as inhibition constant by NanoBRET intracellular kinase assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 321.38, ALogP 3.4, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): COc1cc2sc(C(=O)NCCC(=O)O)c(F)c2cc1Br
InChIKey: BKJAMYHLQIYMFG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.2, ALogP 3.02, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): CC1=CC(=O)N(Nc2cc(C(F)(F)F)cc(N3CCCC3)n2)C1=O
InChIKey: QPHJFKKBLONUAE-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 340.31, ALogP 2.34, HBA 5, HBD 1, PSA 65.54, QED 0.86
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2cc(F)c(F)c(F)c2)ccn1
InChIKey: KXNHORXPHAWOHZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 456.42, ALogP 4.28, HBA 4, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): O=C(Nc1cccc(F)c1)c1nc(-c2ccccc2)cs1
InChIKey: SXTLSNPTHODHOL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 23.92 nM (pChEMBL 7.619999885559082)
Descriptors: MW 298.34, ALogP 4.2, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1cc(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)cc(OCc2ccccc2)c1
InChIKey: KQDXARZJXURYKT-IMWYQZLDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.62, ALogP 7.28, HBA 4, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1OC
InChIKey: UOLYHAHYGWEFGY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 431.5, ALogP 3.99, HBA 5, HBD 2, PSA 96.13, QED 0.5
Compound (SMILES): C[C@H](Nc1nc2nonc2nc1Nc1cccc(C(=O)N(C)C)c1O)c1ccccc1
InChIKey: YRKNNQULOZYIFA-LBPRGKRZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.45, ALogP 3.34, HBA 9, HBD 3, PSA 129.3, QED 0.4
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@H](CC#N)C5)c4)c(=O)c3[nH]2)C1
InChIKey: IXABLRFSRVUVQD-SGHJWQDXSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 563.63, ALogP 5.31, HBA 7, HBD 1, PSA 95.53, QED 0.34
Compound (SMILES): Cc1cccc(CNC(=O)CSc2[nH]c3ccccc3c2SCC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: NIEJXKAQNPQXDM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 RdRp expressed in HEK293T cells co-transfected with pCoV-Gluc and pCOVID-nsp12/7/8 incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 544.53, ALogP 6.92, HBA 4, HBD 3, PSA 73.99, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)c(OC(F)(F)F)c2)CC1
InChIKey: NYLSSVJAZVGWEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 444.42, ALogP 2.93, HBA 9, HBD 1, PSA 95.13, QED 0.64
Compound (SMILES): CC1Sc2ncc(C(=O)NCc3cc4cc(F)ccc4o3)cc2-n2c(-c3ccc(F)cc3)nnc21
InChIKey: GUHFCIJNNRAOFQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING R232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter assessed as secretory reporter gene activity by measuring luciferase level incubated for 20 hrs by luminometer
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.51, ALogP 5.45, HBA 7, HBD 1, PSA 85.84, QED 0.36
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4nccn4c2/C=C/C(N)=O)CCC3)n1
InChIKey: FUIRUEIUKIAYLR-CMDGGOBGSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 384.44, ALogP 3.01, HBA 6, HBD 1, PSA 91.1, QED 0.55
Compound (SMILES): O=C(Cn1c2c(c(=O)n3nc(C4=CCOCC4)nc13)C1(CCN(C(=O)Cc3ccc(Cl)nn3)CC1)OCC2)Nc1ccc(C2CC2)cc1Cl
InChIKey: ITHOOXYLDBKKBE-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN helicase (500 to 942 residues)(unknown origin) using fluor/quencher-labeled forked double-stranded DNA substrate assessed as decrease in helicase unwinding activity preincubated for 1 hr followed by substrate addition measured after 1 hr in presence of ATP by fluorescence based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 705.6, ALogP 3.94, HBA 11, HBD 1, PSA 145.84, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: OGBIDZLQWUZWKR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 6541 nM (pChEMBL 5.179999828338623)
Descriptors: MW 673.88, ALogP 5.27, HBA 8, HBD 3, PSA 116, QED 0.18
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cc(C(C)(C)O)n(C)n3)c2C2CC2)n[nH]1
InChIKey: SCHMSCLIGJRTMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 572.64, ALogP 4.21, HBA 10, HBD 3, PSA 141.92, QED 0.28
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(=O)CCCCCC(=O)N5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: ZKFMBNYITKDUNU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 771.87, ALogP 3.83, HBA 10, HBD 2, PSA 169.4, QED 0.22
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc([C@H](c5nncn5C)C5CCC5)c4)c(=O)c3[nH]2)C1
InChIKey: KHJCGZMFMDRKTO-WTYVLRPYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 510.69, ALogP 5.49, HBA 6, HBD 1, PSA 71.74, QED 0.36
Compound (SMILES): NC[C@H]1CCn2nc(Cc3cc(F)cc(F)c3)cc2C(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: YQNATVNDXVMAHN-HXUWFJFHSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 464.44, ALogP 4.14, HBA 4, HBD 1, PSA 64.15, QED 0.58
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1cncn1C.O=C(O)C(F)(F)F
InChIKey: UOJFPDLVMTUVFJ-MKSBGGEFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc4oc(C5C(C(N)=O)c6ccccc6C(=O)N5c5ccc6c(c5)CCCC6)cc4c3)cc2)ccc1O
InChIKey: CFHBSDZHGIYIDV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 740.84, ALogP 7.28, HBA 7, HBD 4, PSA 172.04, QED 0.09
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCCCCCN2CCC(O)C2)c1
InChIKey: QMUUVNOVDNUAFF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 712.33, ALogP 7.82, HBA 8, HBD 3, PSA 107.21, QED 0.08
Compound (SMILES): O=C1c2cc(Cc3cccc(F)c3)nn2CCCN1Cc1ccc(C(F)(F)F)cc1
InChIKey: KNDGUESBORAZNG-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.41, ALogP 4.68, HBA 3, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): O=C(Nc1ccc(CN2CCN(C3CC3)CC2)cc1)c1cc(N2CCC[C@@H]2c2cc(F)ccc2F)c[nH]c1=O
InChIKey: LSOJCJPYTWLIIT-MUUNZHRXSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 533.62, ALogP 4.53, HBA 5, HBD 2, PSA 71.68, QED 0.47
Compound (SMILES): CONC(=O)C(F)(F)CNC(=O)c1sc2cc(OC)c(Br)cc2c1F
InChIKey: VFBKUEHJZJIDPI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.23, ALogP 2.85, HBA 5, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3nccc(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: JQHKFBSWLVETNG-LSNLESRRSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 468.56, ALogP 3.62, HBA 7, HBD 4, PSA 112.06, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: MCRYHLVCWMBOMQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 623.58, ALogP 1.38, HBA 13, HBD 2, PSA 168.67, QED 0.22
Compound (SMILES): CC(C)(O)c1ccc(OC(F)(F)F)c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: CGMPDRZROZKNPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 447.41, ALogP 4.9, HBA 7, HBD 2, PSA 93.57, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](OCCO)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: JRVOXWQEKPMLPH-VHNLPELQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at oxytocin receptor (unknown origin) expressed in CHO cells by IP1 accumulation assay
Measurement: EC50 = 31.48 nM (pChEMBL 7.5)
Descriptors: MW 591.74, ALogP 3.18, HBA 8, HBD 3, PSA 115.2, QED 0.36
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIKey: RKHWNORSXIRCFS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.48, ALogP 2, HBA 7, HBD 1, PSA 97.19, QED 0.78
Compound (SMILES): COc1cc2sc(C(=O)NCC3(C(=O)O)CC3)c(F)c2cc1OC
InChIKey: SYIABNOFINPHNI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.37, ALogP 2.65, HBA 5, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC(=O)O
InChIKey: CPPVATBLPQLJSW-PJQXDXOGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 2.39, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): O=C(CCCOc1cc2ncnc(Nc3ccc(Cl)cc3)c2c2c1OCCO2)NO
InChIKey: ZWILIMHRYVJSKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 430.85, ALogP 3.46, HBA 8, HBD 3, PSA 114.83, QED 0.3
Compound (SMILES): O=C(N1CCC2(CC1)CC(CN1CCCCS1(=O)=O)CCO2)C1(c2ccccc2)CCCC1
InChIKey: RQLVVLAAHVIBPT-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 474.67, ALogP 3.71, HBA 4, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccc2)c2ccccc2)c(NC(=O)c2cccc(C(=O)O)c2)c(C(c2ccccc2)c2ccccc2)c1
InChIKey: DJJFCKNZDGSFQC-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Binding affinity to Staphylococcus aureus MurB assessed as inhibition constant
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 629.8, ALogP 10.29, HBA 2, HBD 2, PSA 66.4, QED 0.16
Compound (SMILES): Cc1ccc(CS(=O)(=O)N2OCC[C@H]2c2ccccc2)cc1
InChIKey: MWSRTCATIZVQRA-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 142.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 317.41, ALogP 3.2, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): C(=C/N1CCCCCC1)\c1nc(Nc2ccccc2)nc2[nH]cnc12
InChIKey: CLPJINDFWLTLAW-JLHYYAGUSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5-FAM-KKLNRTLSVA-COOH as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 334.43, ALogP 3.94, HBA 5, HBD 2, PSA 69.73, QED 0.76
Compound (SMILES): Cc1cccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)c1
InChIKey: FYDFRFWMHDGMPX-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 43.67 nM (pChEMBL 7.360000133514404)
Descriptors: MW 363.27, ALogP 5.68, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): CNc1cc(F)cc2c1[nH]c1ncc(C(=O)NCc3cncnc3)cc12
InChIKey: UUTSYXMIEHJQPN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 0.5 uM ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.36, ALogP 2.62, HBA 5, HBD 3, PSA 95.59, QED 0.53
Compound (SMILES): O=C(Nc1ccc(OCCCC(F)(F)F)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: OENKFOSKVANGCU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING activation in human THP-1 cells assessed as inhibition of SR717-induced IFNbeta production pretreated with compound for 1 hr followed by SR717 induction and measured after 4 hrs by qPCR analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 358.27, ALogP 4.16, HBA 5, HBD 1, PSA 94.61, QED 0.46
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(/C=N/Nc3nc(-c4ccccc4)cs3)cc2)SC1=S
InChIKey: XXAXDWVFOJDKEO-JPNMWLNKSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase using starch as substrate pre-incubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based analysis
Measurement: IC50 = 42120 nM (pChEMBL 4.380000114440918)
Descriptors: MW 480.6, ALogP 4.54, HBA 8, HBD 2, PSA 94.89, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: TVJQDDPSNLASEH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 385.47, ALogP 4.28, HBA 3, HBD 2, PSA 77.67, QED 0.55
Compound (SMILES): CCC(CNC(=O)c1sc2cc(OC)c(OC)c(F)c2c1F)C(=O)O
InChIKey: WHZYJPUYGNOGAM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.38, ALogP 3.04, HBA 5, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCCCN3CCCC3)cc2Cl)cccc1-c1cccc(OCCCCCN2CCC(O)C2)c1
InChIKey: SWJLCIKFFPDKTE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 147.8 nM (pChEMBL 6.829999923706055)
Descriptors: MW 765.44, ALogP 8.93, HBA 8, HBD 2, PSA 90.22, QED 0.08
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1c(SCC(=O)NCc2cccc(Cl)c2)[nH]c2ccccc12
InChIKey: UIIUVTMTOXWDIY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 RdRp expressed in HEK293T cells co-transfected with pCoV-Gluc and pCOVID-nsp12/7/8 incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 540.11, ALogP 6.36, HBA 5, HBD 3, PSA 83.22, QED 0.19
Compound (SMILES): O=c1c(N2CC(c3nc4cc(F)ccc4n3-c3ccccc3)C2)nc2ccccc2n1CCN1CCOCC1
InChIKey: AKLCLICUSMZPHF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.6, ALogP 3.81, HBA 8, HBD 0, PSA 68.42, QED 0.34
Compound (SMILES): NCC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZFPDMGSJOXTTDK-JYJNAYRXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated with compound for 5 mins and measured after 60 mins
Measurement: IC50 = 36120 nM (pChEMBL 4.440000057220459)
Descriptors: MW 448.48, ALogP -0.9, HBA 6, HBD 5, PSA 179.13, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3CO)c2C2CC2)n[nH]1
InChIKey: LDJKRFDGEVTKGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 544.59, ALogP 3.47, HBA 10, HBD 3, PSA 141.92, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)[C@H]2O[C@H](O[C@@H]3[C@@H](OCc4ccc5ccccc5c4)[C@H](O[C@H]4O[C@H](CNS(=O)(=O)[O-])[C@@H](OCc5ccc6ccccc6c5)C[C@H]4NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]3NS(=O)(=O)[O-])[C@H](OCc3ccc4ccccc4c3)[C@@H](NS(=O)(=O)[O-])[C@@H]2OCc2ccc3ccccc3c2)cc1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BFDNQBPNWISYAR-UWMNLCHPSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1547.7
Compound (SMILES): O=C(Nc1cnn(C2CCNCC2)c1)c1cc(N2CCC[C@@H]2c2cc(F)ccc2F)c[nH]c1=O
InChIKey: XQZWPRZDEUNUQO-JOCHJYFZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 468.51, ALogP 3.37, HBA 6, HBD 3, PSA 95.05, QED 0.53
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2CNc2cc[nH]n2)CCC3)n1
InChIKey: DYUULPAOLLVYNK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 411.47, ALogP 3.24, HBA 8, HBD 2, PSA 101.61, QED 0.46
Compound (SMILES): O=C(NNc1nc(-c2ccc(Br)cc2)cs1)c1ccc(F)cc1
InChIKey: WSDLUDYMXRVRLG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 PLpro using TLKGGI-AMC as substrate assessed as assessed as inhibition constant ny measuring fluorescence signal measured after 15 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.25, ALogP 4.47, HBA 4, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): CCN(CC)CCCCCOc1cccc(-c2cccc(COc3cc(OCc4cccc(C#N)c4)c(CNCCO)cc3Cl)c2C)c1
InChIKey: RPHHUVKTUSNEQM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 101.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 670.29, ALogP 8.32, HBA 7, HBD 2, PSA 86.98, QED 0.09
Compound (SMILES): O=C1c2cc(Cc3ccccc3)nn2CCCN1Cc1cccc(Cl)c1
InChIKey: MNFIEIDTXTXSCN-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 365.86, ALogP 4.17, HBA 3, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): O=C1c2cc(Cc3cc(F)cc(F)c3)nn2C[C@H](O)CN1Cc1ccc(C(F)(F)F)cc1
InChIKey: WKTVXEJXGUMZQI-LJQANCHMSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 451.39, ALogP 3.79, HBA 4, HBD 1, PSA 58.36, QED 0.61
Compound (SMILES): O=C(Nc1ccc(CN2CCC(O)CC2)cc1)c1cc(N2CCC[C@@H]2c2cc(F)ccc2F)c[nH]c1=O
InChIKey: DYVRRSZSTPTSJL-AREMUKBSSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 508.57, ALogP 4.2, HBA 5, HBD 3, PSA 88.67, QED 0.46