lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](OC(F)(F)F)C5)c4)c(=O)c3[nH]2)C1
InChIKey: ONQUYKNJOPKWOF-SJQPRBQBSA-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 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 608.59, ALogP 5.68, HBA 7, HBD 1, PSA 80.97, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cccc2ccncc12)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: ZDNXNCNUACLHQO-OKCVXOCRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 448.55, ALogP 5.84, HBA 5, HBD 1, PSA 67.24, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccccc3OC(F)(F)F)nc2=O)cc1Cl
InChIKey: VUSJGKKVWXTOSG-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 533.94, ALogP 4.19, HBA 7, HBD 2, PSA 118.22, QED 0.35
Compound (SMILES): CCN1C(=O)CS/C1=N\c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: UZNNHZZPYDZQDF-SDXDJHTJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B incubated for 15 mins by fluorometric assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.45, ALogP 1.86, HBA 7, HBD 1, PSA 104.62, QED 0.85
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2cn(C)c(=O)c4ccc(C(N)=O)cc24)CCC3)n1
InChIKey: JELUUGPLDWFUTD-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.45, ALogP 2.82, HBA 6, HBD 1, PSA 95.8, QED 0.57
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]ccc12)C(C)(C)C
InChIKey: GWLPCPRVXZDOQA-MRVPVSSYSA-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 218.3, ALogP 2.8, HBA 3, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCC(N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1
InChIKey: UZJAHTMUTUOALC-SANMLTNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1R in C57Bl/6Jhsd mouse cortex membrane incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 632.01, ALogP 7.16, HBA 6, HBD 1, PSA 76.46, QED 0.24
Compound (SMILES): CNC(=O)c1cc(N2CC(c3nc4ccccn4c3C(=O)OC(C)C)C2)nc2ccccc12
InChIKey: HPPAAQUUGATVBW-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 443.51, ALogP 3.41, HBA 7, HBD 1, PSA 88.83, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)cc2)c1O
InChIKey: UXABKMRQAGCKFN-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 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 496.34, ALogP 3.76, HBA 10, HBD 3, PSA 146.37, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3n[nH]c4cc(-c5ccnc(N)c5)ccc34)cc2)CC1
InChIKey: PHFUGDFVBCIORM-RUDMXATFSA-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 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 410.53, ALogP 4.13, HBA 5, HBD 2, PSA 74.07, QED 0.53
Compound (SMILES): COc1ccc(F)c(CCCCCCCOc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: QMHMQFDVAQOZKC-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 428.54, ALogP 6.37, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(C3CCCC3)n2)C1=O
InChIKey: LMMGNOGCWMLETR-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.32, ALogP 3.4, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cnc4ccccc4c3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: HYJUINFERHFOMU-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 737.14, ALogP 4.78, HBA 11, HBD 2, PSA 147.19, QED 0.24
Compound (SMILES): CC(C)CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(CC(C)C)cc3)CC2)nn1
InChIKey: NJMAUKSWDHAZQZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 622.81, ALogP 5.68, HBA 7, HBD 2, PSA 112.98, QED 0.19
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCNC(=O)c5noc(-c6cc(C(C)C)c(O)cc6O)c5-c5ccc(CN6CCOCC6)cc5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: IZKJASPXSNJTHP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal HSP90alpha (unknown origin) ATPase activity incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 13.94 nM (pChEMBL 7.860000133514404)
Descriptors: MW 964.14, ALogP 6.77, HBA 17, HBD 5, PSA 212.4, QED 0.05
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCC(F)F)c4ccccc4n3)C2)nc2ccccn12
InChIKey: UQKRJZPJZJGKHY-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.49, ALogP 3.66, HBA 7, HBD 1, PSA 88.83, QED 0.41
Compound (SMILES): O=C(O)c1ccc(/C=C/c2ccccc2)cc1O
InChIKey: PXYPFOVRWUTZSU-VOTSOKGWSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 240.26, ALogP 3.26, HBA 2, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): Cn1cc(-c2ccncc2)c2cc3ccncc3cc21
InChIKey: YTSCYPFGCMNOFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain (470 to 798 residues) extracted from bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 259.31, ALogP 3.79, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc2c3c1CCN3CCNC2
InChIKey: QRMUWTAVLFYBEQ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.3, ALogP 1.44, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): COC(=O)NCCCC[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: YNVDJWGYFDODMK-QKDODKLFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin using H-R-E(EDANS)-IHPFHLVIHT-K(DABCYL)-R-OH as substrate assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 574.76, ALogP 3.51, HBA 6, HBD 5, PSA 145.86, QED 0.32
Compound (SMILES): CC(C)(C(=O)N1CCC2(CC1)CC(CNS(C)(=O)=O)CCO2)c1ccccc1
InChIKey: JHVJAMWQVWJNAD-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 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.56, ALogP 2.3, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CCN1CCN(C(=O)c2ccc(NC(=O)Nc3cc(-c4ccc(F)cc4OC(C)C)ccn3)cc2)CC1
InChIKey: HYYJUKQKSVIIEX-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 505.59, ALogP 5.1, HBA 5, HBD 2, PSA 86.8, QED 0.47
Compound (SMILES): Nc1nn2c(-c3cccs3)cc(-c3ccc(Br)cc3)nc2c1/N=N/c1ccc(O)cc1
InChIKey: QIWQHXBXESTRSE-CYYJNZCTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 118.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 491.37, ALogP 6.59, HBA 8, HBD 2, PSA 101.16, QED 0.28
Compound (SMILES): COc1cc2sc(C(=O)NCCC(=O)O)c(F)c2cc1OC(C)C
InChIKey: OXONLYXXBNLRRF-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 355.39, ALogP 3.04, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc(Nc4ccc(C(N)=O)cc4)c2)CCC3)n1
InChIKey: NUVRRKRAJKOPFJ-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 = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 410.48, ALogP 4.1, HBA 6, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cnc1C(=O)N1CCN(C)CC1
InChIKey: FHEUDMCUQCIFCX-HNNXBMFYSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.55, ALogP 3, HBA 7, HBD 3, PSA 102.07, QED 0.55
Compound (SMILES): COc1ccc(N/N=C/c2ccc(Oc3nc(C)nc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: AQWJLXJKEKRTQM-CVKSISIWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 2.913 nM (pChEMBL 8.539999961853027)
Descriptors: MW 444.49, ALogP 5.2, HBA 8, HBD 1, PSA 87.09, QED 0.3
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1nc(-c2cccc(F)c2)cs1
InChIKey: DIDJVXSXBZQWSX-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 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 364.35, ALogP 4.8, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): Clc1ccc2c(NCCCCCCCCNC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIKey: YJEFFXRRLTWFLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AchE by Ellman's reagent based spectrophotometric analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 440.08, ALogP 7.2, HBA 3, HBD 2, PSA 36.95, QED 0.36
Compound (SMILES): CCN(CC)CCN(C)C(=O)c1c(C2CN(c3cc(C(=O)NC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: VRTQFEBEJPGIDX-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 > 100 nM (pChEMBL 7)
Descriptors: MW 513.65, ALogP 3.26, HBA 7, HBD 1, PSA 86.08, QED 0.37
Compound (SMILES): COc1cc(NC(=O)c2nc(-c3cccc(F)c3)cs2)cc(OC)c1
InChIKey: DKANFEUUIOXABD-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 = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 358.39, ALogP 4.22, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(F)cc3)nc2=O)cc1Cl
InChIKey: RAIZDMSYPQUOEF-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 467.93, ALogP 3.43, HBA 6, HBD 2, PSA 108.99, QED 0.42
Compound (SMILES): CCN1CCN(C(=O)c2cccc(NC(=O)Nc3cc(-c4ccc(F)cc4OC(C)C)ccn3)c2)CC1
InChIKey: PAANJWZDVLAUQV-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 = 16.54 nM (pChEMBL 7.78000020980835)
Descriptors: MW 505.59, ALogP 5.1, HBA 5, HBD 2, PSA 86.8, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4ccncc4OC)cc3F)c2cc1OC
InChIKey: BZRVBCGWCWZLGN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.44, ALogP 4.84, HBA 7, HBD 1, PSA 91.8, QED 0.43
Compound (SMILES): COc1cc(C(=O)[O-])c(NC(=O)c2ccc(-n3cnc(F)c3)nn2)cc1Br.[Li+]
InChIKey: VBYFYLNMZCUYNS-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 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 436.2, ALogP 2.52, HBA 7, HBD 2, PSA 119.23, QED 0.63
Compound (SMILES): C[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)N1CC2(CC(CN)C2)OC1=O
InChIKey: MBYRZQDWQTWLAQ-LYBOWPINSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal NDM-1 (unknown origin) extracted from Escherichia coli BL21
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 529.59, ALogP 3.84, HBA 6, HBD 3, PSA 142.79, QED 0.42
Compound (SMILES): Cc1ccc(CC(=O)N2CC[C@H](NC(=O)CCn3c(=O)[nH]c4ccccc43)[C@H](C(=O)N[C@H](CC3CCCCC3)C(=O)O)C2)c(F)c1
InChIKey: SAHSBCRXUACTFZ-MAARLIENSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 635.74, ALogP 3.28, HBA 6, HBD 4, PSA 153.6, QED 0.25
Compound (SMILES): CC1Sc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2-n2c(-c3cccc(F)c3)nnc21
InChIKey: UTOXANFAYYCASB-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 = 2881 nM (pChEMBL 5.539999961853027)
Descriptors: MW 484.48, ALogP 5.59, HBA 5, HBD 1, PSA 59.81, QED 0.38
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3ccc(S(=O)(=O)C4CC4)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: AYRPVKCRFMNGSL-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 522.61, ALogP 4.37, HBA 9, HBD 2, PSA 121.69, QED 0.35
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(/C=N/Nc3nc(-c4ccc(Br)cc4)cs3)cc2)SC1=S
InChIKey: UEPSUDQBLSYCRV-JKVIEDEMSA-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 = 37230 nM (pChEMBL 4.429999828338623)
Descriptors: MW 559.49, ALogP 5.3, HBA 8, HBD 2, PSA 94.89, QED 0.18
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: FDVWAKYCPYCAPW-QFFBLRJASA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 (DE3) incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 343.38, ALogP 0.91, HBA 5, HBD 4, PSA 99.02, QED 0.66
Compound (SMILES): COc1ccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1OC
InChIKey: JQYOEQGLZWIGPV-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 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 417.51, ALogP 4.35, HBA 5, HBD 2, PSA 79.06, QED 0.49
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(=O)C5CC5)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIKey: GWBWWGASIAOAFJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 606.77, ALogP 5.05, HBA 7, HBD 2, PSA 112.98, QED 0.22
Compound (SMILES): CC(C)=CCn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIKey: VJKJINYBTJTKRN-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.52, ALogP 2.39, HBA 7, HBD 1, PSA 97.19, QED 0.67
Compound (SMILES): C[C@H]1CN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C[C@@H]1N(C)C
InChIKey: GWMJTAIWWMYQEH-KXBFYZLASA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.48, ALogP 2.66, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc3c(c2)CCC3)c1O
InChIKey: WXHVYIRBSRZBHK-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 = 26410 nM (pChEMBL 4.579999923706055)
Descriptors: MW 501.96, ALogP 3.6, HBA 10, HBD 3, PSA 146.37, QED 0.33
Compound (SMILES): COc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(=O)n(C)n(C(C)C)c4n3)ncc12
InChIKey: MNGCFSWQJVEYKS-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 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 422.49, ALogP 3.24, HBA 9, HBD 2, PSA 107.09, QED 0.51
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)c(CO)c(F)c1F)c1cc2ccccc2[nH]1
InChIKey: GOCOLCRZOZYOEB-SQOVJYTMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 693.65, ALogP 3.7, HBA 6, HBD 6, PSA 165.41, QED 0.08
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5ncccn5)c4)ccc23)cn1
InChIKey: SHZXQLWUISFJSU-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 478.56, ALogP 5.73, HBA 7, HBD 2, PSA 93.96, QED 0.31
Compound (SMILES): C[Si](O)(O[Si](C)(CCCn1cnc2c(N)ncnc21)c1ccccc1)c1ccccc1
InChIKey: YLUXPZLFKKHIHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 449.66
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N1CCN(C)CC1
InChIKey: GREVBLFIIVPGBR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 188.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.38, ALogP 2.63, HBA 5, HBD 1, PSA 56.67, QED 0.82
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCC[n+]1ccc(O)cc1.[Cl-]
InChIKey: WJKMNMAXAWEWQO-BOXHHOBZSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 636.17, ALogP 2.79, HBA 8, HBD 3, PSA 145.99, QED 0.15
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)Nc1ccccc1Cl
InChIKey: BITHJKBHDRWWQX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 221.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 398.79, ALogP 5.15, HBA 4, HBD 2, PSA 62.22, QED 0.6
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)CCc2ccc(F)cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: DUTLPGDMHBIFMU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in HEK293 cells assessed as inhibition of UDPG-induced Ca2+ level by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 482.58, ALogP 4.64, HBA 4, HBD 3, PSA 95.5, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3C(C(N)=O)C2c2ccc3sc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4F)cc3c2)cc1Cl
InChIKey: VRBLOSNVKWYSGS-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 829.35, ALogP 9.1, HBA 7, HBD 4, PSA 158.9, QED 0.09
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2cccc(F)c2)ccn1
InChIKey: JNLBGKATCODSID-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 420.44, ALogP 4, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccc(OC(F)(F)Cl)cc1)c1c[nH]c2ncccc12
InChIKey: STTLEOZTBRSMMZ-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 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 373.77, ALogP 3.53, HBA 4, HBD 2, PSA 84.08, QED 0.67
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCC[C@H]6C[C@H]65)[nH]c4c3=O)c2)C[C@H](C)C1
InChIKey: AMBCFZSKSNLZOC-FKVNLGCQSA-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 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 536.6, ALogP 5.17, HBA 6, HBD 1, PSA 71.74, QED 0.38
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Nc2ccc(C(F)(F)F)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: GDFONZOTJDVZPN-RWCIVJTCSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 703.74, ALogP 4.12, HBA 6, HBD 5, PSA 157.43, QED 0.2
Compound (SMILES): COc1cccc(CC(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: ZOHFEOWJTYLAOQ-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 415.5, ALogP 3.91, HBA 4, HBD 2, PSA 86.9, QED 0.52
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)nc2)C1
InChIKey: INAQSAXLYAIEJV-MRXNPFEDSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.44, ALogP 1.81, HBA 9, HBD 1, PSA 98.79, QED 0.72
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncccc4c2/C=C/C(N)=O)CCC3)n1
InChIKey: AKLKKLACZUCCMH-ZRDIBKRKSA-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 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 395.47, ALogP 3.91, HBA 5, HBD 1, PSA 86.69, QED 0.53
Compound (SMILES): COC[C@H]1CCn2nc(Cc3cc(F)cc(F)c3)cc2C(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: VEMBGVYPSXAGCZ-OAQYLSRUSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 479.45, ALogP 4.83, HBA 4, HBD 0, PSA 47.36, QED 0.48
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3cnc(C(F)(F)F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: GXZDXJQKHATHHT-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 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.29, ALogP 2.75, HBA 6, HBD 2, PSA 110, QED 0.5
Compound (SMILES): COc1ccc(-c2csc(N/N=C/c3ccc(/C=C4\SC(=S)NC4=O)cc3)n2)cc1
InChIKey: UGMGDVYLGCCNSS-GAXJMJBXSA-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 = 36120 nM (pChEMBL 4.440000057220459)
Descriptors: MW 452.59, ALogP 4.75, HBA 8, HBD 2, PSA 75.61, QED 0.24
Compound (SMILES): O=C([C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)O)[C@@H](OCc4ccc5ccccc5c4)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](OCc2ccc3ccccc3c2)[C@@H](NS(=O)(=O)[O-])[C@@H]1OCc1ccc2ccccc2c1)N1CCN(S(=O)(=O)[O-])CC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KRQJGTDZDUTBEJ-TZEQGHAVSA-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 = 37670 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1590.75
Compound (SMILES): CN(CC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1)S(C)(=O)=O
InChIKey: SGOAUIZMAGRSHD-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 448.63, ALogP 3.18, HBA 4, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): O=C(N1CCC2(CC1)CC(Nc1ccccc1)CCO2)C1(c2ccccc2)CCCC1
InChIKey: SZXNRAOINWUSLB-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.58, ALogP 5.15, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): COc1cc2nc(C)nc(Oc3ccc(/C=N/Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c2cc1OC
InChIKey: ZQLAWIAOQVARHW-DHRITJCHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 0.675 nM (pChEMBL 9.170000076293945)
Descriptors: MW 504.46, ALogP 5.01, HBA 11, HBD 1, PSA 164.14, QED 0.19
Compound (SMILES): COC(=O)c1cccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: JIDPEYOJTJARMY-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 415.5, ALogP 4.12, HBA 5, HBD 2, PSA 86.9, QED 0.48
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(Br)cc2)cs1
InChIKey: FOCVDRXMCUGHEN-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 = 26.36 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.14, ALogP 6.13, HBA 3, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CATXUJUJHBQVDD-PWZKMPOXSA-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 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.66, ALogP -0.15, HBA 7, HBD 8, PSA 218.45, QED 0.13
Compound (SMILES): CC(C)n1ncc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)n1
InChIKey: ZHCOSXGPOVGLSF-JTQLQIEISA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 326.41, ALogP 3.08, HBA 7, HBD 3, PSA 96.34, QED 0.64
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3ccc(C#Cc4cc(CNC5CC5)ccn4)cc3)ncc2-c2ccccn2)CC1
InChIKey: NYNRNBIQIZZLOU-FCMXBYMOSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 531.66, ALogP 5.04, HBA 8, HBD 4, PSA 107.88, QED 0.23
Compound (SMILES): CNC(=O)c1cc(N2CC(c3nc4ccccn4c3C(=O)OC3CCOCC3)C2)nc2ccccc12
InChIKey: ALZCHVKHGXHWOY-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 485.54, ALogP 3.18, HBA 8, HBD 1, PSA 98.06, QED 0.43
Compound (SMILES): CC1=CC(=O)N(Nc2nc(N3CCCC(F)(F)C3)nn3cccc23)C1=O
InChIKey: NTVIUBRBVSKYHM-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 362.34, ALogP 1.61, HBA 7, HBD 1, PSA 82.84, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(C)N/C(=N\c2nc(C)nc3cc(OC)c(OC)cc23)NC1c1ccccc1
InChIKey: DSKQFHMTKOFLCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 1.159 nM (pChEMBL 8.9399995803833)
Descriptors: MW 461.52, ALogP 3.71, HBA 7, HBD 2, PSA 106.96, QED 0.54
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: GIWAXRJLRWJLPM-OCAPTIKFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 386.4, ALogP 3.49, HBA 5, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): O=C1c2cc(Cc3cc(F)cc(F)c3)nn2CC[C@H](CO)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: SZLZNFDCRGBJIA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 465.42, ALogP 4.18, HBA 4, HBD 1, PSA 58.36, QED 0.58
Compound (SMILES): Cc1cc(C[C@@H](N)Cn2nncc2CO)c(F)cc1F
InChIKey: FQXZXTWASBAFHD-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of His6-tagged recombinant DPP4 (unknown origin) extracted from baculovirus infected high five cells using Ala-Pro-AMC as substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 282.29, ALogP 0.93, HBA 5, HBD 2, PSA 76.96, QED 0.85
Compound (SMILES): Cc1ccccc1Cc1cc2n(n1)CCCN(Cc1ccc(C(F)(F)F)cc1)C2=O
InChIKey: LVGPTUSYJAVZSA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 413.44, ALogP 4.85, HBA 3, HBD 0, PSA 38.13, QED 0.61
Compound (SMILES): O=C(C1CCCCC1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: XWJQVTANCBHTDF-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 = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 377.49, ALogP 4.24, HBA 3, HBD 2, PSA 77.67, QED 0.72
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(=O)NCCO)CCC3)n1
InChIKey: AZOMLSGACRMMPJ-CSKARUKUSA-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 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.48, ALogP 2.03, HBA 8, HBD 2, PSA 110.23, QED 0.45
Compound (SMILES): O=C(NCCCl)c1ccc2c3c1CCN3CCNC2
InChIKey: VYJNYPBHCZIIGP-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 279.77, ALogP 1.12, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): COc1cc2nc(C)nc(N/N=C/c3ccc(Cl)cc3)c2cc1OC
InChIKey: FPFZHFXCUOLMCZ-KEBDBYFISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 356.81, ALogP 4.05, HBA 6, HBD 1, PSA 68.63, QED 0.55
Compound (SMILES): Cc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: SKMUXKPZROHQGJ-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 = 10.28 nM (pChEMBL 7.989999771118164)
Descriptors: MW 363.27, ALogP 5.68, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NC[C@@H]2CCCN2)c1
InChIKey: IJNHQDAJXGNKEO-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.33, ALogP 0.63, HBA 5, HBD 2, PSA 101.34, QED 0.61
Compound (SMILES): CCN1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)[C@H](C)C1
InChIKey: WIZGVCUFTHDXLF-MRXNPFEDSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 388.48, ALogP 2.81, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): CCOC(=O)C(CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: XAOVAHIVSTXEEA-QXKWXLKGSA-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 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.58, ALogP 5.04, HBA 4, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: JGFOKZMHXYIYBL-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 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 416.44, ALogP 3.88, HBA 5, HBD 2, PSA 120.81, QED 0.39
Compound (SMILES): CCC(Sc1nc(=O)c(S(=O)(=O)c2ccc(C)c(Cl)c2)c[nH]1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: FFSISNBSEACHMQ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 545.99, ALogP 5.09, HBA 6, HBD 2, PSA 108.99, QED 0.32
Compound (SMILES): COc1cc(CNCCC2CCCCC2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: KCHUSIVVSOGTQZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 383.49, ALogP 4.04, HBA 5, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: WKPZBOCXSBYKSA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in HEK293 cells assessed as inhibition of UDPG-induced Ca2+ level by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 495.56, ALogP 4.37, HBA 6, HBD 3, PSA 138.64, QED 0.31
Compound (SMILES): O=C(N1CCC2(CC1)CC(CN1CCCS1(=O)=O)CCO2)C1(c2ccccc2)CCCC1
InChIKey: CRTMKYXHJHCYQV-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.64, ALogP 3.32, HBA 4, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): CC[C@H]1C[C@](c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCC[C@H](C)C5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: QQIMTBWDYSQBHX-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 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 552.65, ALogP 5.8, HBA 6, HBD 1, PSA 71.74, QED 0.33