lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@H](NCC5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: DGRDPOMPMQRQQA-SFHVURJKSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 473.59, ALogP 3.03, HBA 9, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(-c2ccc(OCc3ccc(Cl)c(Cl)c3)nc2)cc1
InChIKey: VNDXURLWIBQWJN-QFIPXVFZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using sphingosine as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 20340 nM (pChEMBL 4.690000057220459)
Descriptors: MW 484.38, ALogP 4.65, HBA 4, HBD 1, PSA 85.52, QED 0.53
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: XQNCLEXAJIDTQE-OAHLLOKOSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 532.56, ALogP 5.01, HBA 10, HBD 1, PSA 121.24, QED 0.33
Compound (SMILES): O=C(O)Cc1nnn[nH]1
InChIKey: JUNAPQMUUHSYOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 128.09, ALogP -1.17, HBA 4, HBD 2, PSA 91.76, QED 0.52
Compound (SMILES): O=Cc1ccc2c(c1)[C@@H](c1cc(O)cc(O)c1)[C@H](c1ccc(O)cc1)O2
InChIKey: TYAYDVXOPBERFS-RTWAWAEBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated for 5 mins followed by substrate addition and measured immediately by fluorescence plate reader analysis
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 348.35, ALogP 3.88, HBA 5, HBD 3, PSA 86.99, QED 0.63
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3ccccc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: BZYIFFMVVWYBED-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 584.47, ALogP 5.82, HBA 9, HBD 0, PSA 92.65, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCN[C@@H](Cc2c[nH]cn2)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: GJSGTDVYFQMPOL-URQYDQELSA-N
Target: D-histidine 2-aminobutanoyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JXA8
Assay: Binding affinity to N-terminal his6-tagged Staphylococcus aureus ATCC 700699 CntL assessed as dissociation constant by ITC analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 478.54, ALogP -0.84, HBA 12, HBD 6, PSA 197.32, QED 0.19
Compound (SMILES): O=C(c1cnc(N2CCC(O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: PDHLSHPRWHXZMR-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 337.45, ALogP 1.36, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): C=CC(=O)N(c1ccc(Br)cc1Br)c1c(C#N)cnc2cc(OC)c(OC)cc12
InChIKey: SWUQIMUXMMIVNO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.18, ALogP 5.5, HBA 5, HBD 0, PSA 75.45, QED 0.42
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c(C(F)(F)F)c1
InChIKey: RLQZRZVHGFSBPU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 548.34, ALogP 8.49, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(C(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: UIDBYIFUKNAIIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.49, ALogP 2.02, HBA 10, HBD 3, PSA 148.22, QED 0.4
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccccc4N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: NWNAHTAVNPJMNW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.1, ALogP 5.88, HBA 6, HBD 4, PSA 116.72, QED 0.21
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3cccnc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: AKJULHZVECEZLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 492.94, ALogP 4.7, HBA 5, HBD 2, PSA 108.47, QED 0.32
Compound (SMILES): C[C@@H](Nc1nc(NC2CC(F)(F)C2)nc(C2=CC(O)CCC2)n1)C(F)(F)F
InChIKey: HZZTVFQGIFYCQY-RZZZFEHKSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 393.36, ALogP 3.37, HBA 6, HBD 3, PSA 82.96, QED 0.67
Compound (SMILES): COc1ccc(-c2cnc3nn(C(C)(C)C)cc3c2)c(N2CCC(F)(c3nncn3C)CC2)c1C#N
InChIKey: COMJVTIHAGEHLO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin) using 19QLLFNKTKSVEFTFC33 as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF/TOF analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.57, ALogP 4.33, HBA 9, HBD 0, PSA 97.68, QED 0.42
Compound (SMILES): CCOc1ccc(/C=C/c2cccc(/C(N)=N/O)c2)cc1OC
InChIKey: QOIYUXTVAUIXHR-BQYQJAHWSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.36, HBA 4, HBD 2, PSA 77.07, QED 0.28
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(F)c(CS(C)(=O)=O)c4)n3)cc21
InChIKey: MXAHLILGCUCMBC-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 454.53, ALogP 3.59, HBA 6, HBD 2, PSA 101.05, QED 0.61
Compound (SMILES): CC(C)c1ccc(C2C(C#N)=C3N=C(N)c4ccccc4N3C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: SUSDIAZQNYNCAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using 1-(1,2-dioctanoylphosphatidyl) inositol-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 436.56, ALogP 5.51, HBA 5, HBD 1, PSA 82.48, QED 0.67
Compound (SMILES): CCC(=O)NCCNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)ccc1Cl
InChIKey: SCFLSLKLABVUGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 444.97, ALogP 2.53, HBA 6, HBD 3, PSA 117.26, QED 0.54
Compound (SMILES): C/C(=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccsc1
InChIKey: MUSJQTKOWGWQHJ-LICLKQGHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 344.42, ALogP 4.62, HBA 7, HBD 1, PSA 80.42, QED 0.42
Compound (SMILES): COCCN1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)N1C
InChIKey: GXFPQRUDXCPBGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 422.39, ALogP 0.67, HBA 7, HBD 2, PSA 104.11, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn(-c3ccc(-c4ccc(N5C[C@H](CO)OC5=O)cc4F)cc3)nn2)cc1
InChIKey: WDGFUDBLPGZEPY-OAQYLSRUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 566.57, ALogP 1.97, HBA 9, HBD 3, PSA 169.74, QED 0.29
Compound (SMILES): CC(C)c1onc(-c2ccccc2C(F)(F)F)c1CN1CCC(COc2ccc(C(=O)O)cc2)CC1
InChIKey: CMLULUWBRYKGLI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 502.53, ALogP 6.47, HBA 5, HBD 1, PSA 75.8, QED 0.38
Compound (SMILES): O=C(O)CCCN(c1cccc(F)c1)c1ccnc2ccc(F)cc12
InChIKey: OCANNGISVVXEOQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.35, ALogP 4.52, HBA 3, HBD 1, PSA 53.43, QED 0.72
Compound (SMILES): O=C(NC(C(=O)O)C(F)(F)F)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: TWGIIVXBSMVADB-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.31, ALogP 1.29, HBA 6, HBD 3, PSA 117.86, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6c(Br)cccc6Br)cc5)[nH]c4c3)cc2)CC1
InChIKey: LWCGCOHNDNCIAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 27.62 nM (pChEMBL 7.559999942779541)
Descriptors: MW 645.4, ALogP 7.43, HBA 4, HBD 2, PSA 64.26, QED 0.21
Compound (SMILES): COc1cccc(Oc2nc(N)nc3[nH]cnc23)c1
InChIKey: SJINHTXVZCKIBM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 28207.4 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.25, ALogP 1.74, HBA 6, HBD 2, PSA 98.94, QED 0.74
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)/C=C/C(=O)N3CC(C)(C)C3)c2)n1
InChIKey: DATPZNRLYZQUIH-XIQMRYHBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 650.78, ALogP 3.97, HBA 8, HBD 3, PSA 143.25, QED 0.17
Compound (SMILES): CNC1=NC(=O)C2(CCc3cc(F)ccc32)c2nc(C(F)(F)F)ccc21
InChIKey: FWCYJXRIUBXEMW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 363.31, ALogP 2.98, HBA 3, HBD 1, PSA 54.35, QED 0.73
Compound (SMILES): N#Cc1c[nH]c2ccc(Nc3cccc(C(=O)Nc4cccc(Br)c4)c3)cc12
InChIKey: CVMJIAZZLDVQRV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.29, ALogP 5.8, HBA 3, HBD 3, PSA 80.71, QED 0.38
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCC2CCN(CCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCN3CCC(CNC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: WXGGFLCBJCFOIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1164.24
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3ccc(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: FBWSCJLGZRKHBI-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 456.42, ALogP 2.74, HBA 7, HBD 0, PSA 70.93, QED 0.47
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3cccnc3[N+](=O)[O-])cc2)c2ccc3ccccc3c2N1
InChIKey: CMRKCIDCSOBMJT-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 503.5, ALogP 3.95, HBA 7, HBD 2, PSA 151.61, QED 0.24
Compound (SMILES): O=C(NCc1cccnn1)c1ncc2c(=O)n(CC3CCCCC3)ccc2c1O
InChIKey: AVWDJLJOLLABJY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using [1-14C]alphaKG as substrate assessed as substrate decarboxylation by measuring 14CO2 production incubated for 2 hrs by microplate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 393.45, ALogP 2.4, HBA 7, HBD 2, PSA 110, QED 0.69
Compound (SMILES): CCC(NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](O)C3)c(F)cc2c1=O)C(F)(F)C(F)(F)F
InChIKey: QQMJTBSIYVPEBD-YNPPLXCJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 598.42, ALogP 3.19, HBA 7, HBD 3, PSA 107.69, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)cc1
InChIKey: CKSBKUCHENWJCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 7625 nM (pChEMBL 5.119999885559082)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CNC(=O)c1cnc2cc1Nc1cc(cc(-c3ccn(C)n3)c1OC)CCOCc1cccc(n1)N2
InChIKey: XRANKYHFKDBBKP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH1 pseudokinase domain (unknown origin) assessed as dissociation constant by TR-FRET assay
Measurement: Kd > 10 nM (pChEMBL 8)
Descriptors: MW 485.55, ALogP 3.81, HBA 9, HBD 3, PSA 115.22, QED 0.4
Compound (SMILES): CCn1c(=O)c2c(c(C(=O)Nc3cccc(C(=O)O)n3)cn2-c2cnn(C(C)C)c2)c2ccccc21
InChIKey: MZYLFGJGAZBBCV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 484.52, ALogP 4.09, HBA 8, HBD 2, PSA 124.04, QED 0.37
Compound (SMILES): COc1ccc2c(OCc3nnc4ncc(-c5cccc(O)c5)nn34)ccnc2c1
InChIKey: OQSHCRHTRVQBNQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) incubated for 60 mins by ELISA analysis
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 400.4, ALogP 3.03, HBA 9, HBD 1, PSA 107.55, QED 0.48
Compound (SMILES): CCn1c(N[C@H]2C[C@@H](NC(=O)c3cccc(OC)c3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: OSASMDUVJQMPSH-GASCZTMLSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 416.91, ALogP 3.18, HBA 6, HBD 2, PSA 85.25, QED 0.72
Compound (SMILES): Nc1ccc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cc3)Cc3ccccc3F)ccc2n1
InChIKey: IVICSLYXBJBGJK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM/MTA followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.44, ALogP 5.82, HBA 3, HBD 1, PSA 59.22, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2nc(C(=O)OCCCN3CCOCC3)cs2)cc1
InChIKey: BZHXCEPXQPNEBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA I assessed as inhibition constant
Measurement: Ki = 27.32 nM (pChEMBL 7.559999942779541)
Descriptors: MW 454.53, ALogP 0.92, HBA 9, HBD 2, PSA 140.92, QED 0.44
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cc(N)ccc1Cl
InChIKey: GYNQFTBQAIVEKK-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 papain-like protease (PLpro) incubated for 30 mins by FRET assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 324.86, ALogP 5.27, HBA 2, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): CC(C)(NC(=O)c1c(O)c2ccccc2n(OCc2ccccn2)c1=O)C(=O)O
InChIKey: CMXGTCKSVWEJBN-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.39, ALogP 1.32, HBA 7, HBD 3, PSA 130.75, QED 0.57
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(-c3ccccc3)c2)n1
InChIKey: JUSVUECJDKVYHR-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.47, ALogP 4.11, HBA 5, HBD 2, PSA 75.6, QED 0.52
Compound (SMILES): O=P(O)(O)C(F)(F)c1cc2sc(CO)cc2cc1Br
InChIKey: JAFXTGFGCXTZDO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.11, ALogP 3.38, HBA 3, HBD 3, PSA 77.76, QED 0.72
Compound (SMILES): CC(C)CCN[C@@H]1COc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIKey: KRKSSLJGJOTPCX-JTQLQIEISA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 by mobility shift assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.43, ALogP 0.65, HBA 6, HBD 3, PSA 107.97, QED 0.68
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H]2CC[C@H](CN3CCC(c4ccc5c(c4)-n4c(nc(=O)c6c(Cl)cccc64)C5(C)C)CC3)CC2)C(C)(C)C)cc1
InChIKey: URLXCHBJTUCNAT-GSQYLERHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 946.66, ALogP 8.47, HBA 10, HBD 3, PSA 149.76, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIKey: OWIQQWREJVNOKI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 647.57, ALogP 6.28, HBA 10, HBD 2, PSA 109.15, QED 0.18
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CCOC(C(F)(F)F)C3)nc2OC(C)C)c1
InChIKey: RGKIBWMSVQDSNV-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 467.49, ALogP 3.88, HBA 6, HBD 1, PSA 72.92, QED 0.67
Compound (SMILES): CC(C)c1cccc(OCc2ccccc2[N+](=O)[O-])c(=O)c1
InChIKey: BBJJKQRUPLAUHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NCC3CC3)c2)c1)Nc1cccc2ccccc12
InChIKey: QZLQLKQCMOEFGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 14680 nM (pChEMBL 4.829999923706055)
Descriptors: MW 397.48, ALogP 5.49, HBA 4, HBD 3, PSA 70.98, QED 0.4
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: SNHJOOMUNUDFNY-ZUVMSYQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 308.33, ALogP 3.88, HBA 4, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc2c1oc1ccccc12
InChIKey: FMGPVOJZGYFVDT-CMDGGOBGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha LBD (unknown origin) assessed as dissociation constant by fluorescence titration assay
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 239.23, ALogP 3.83, HBA 3, HBD 0, PSA 56.28, QED 0.5
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCOCCOCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cncn4CCCCCCCCc4ccccc4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: VUNKZFOOGANYBU-ALQDNXONSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1543.77
Compound (SMILES): CC[C@@H](C)C(=O)N1Cc2ccc(-c3ccccc3C(=O)O)cc2C1
InChIKey: IVVFKNDXASSVSG-CYBMUJFWSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.39, ALogP 3.94, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCCCCCCC(=O)Nc1ccccc1N
InChIKey: KFDBWTADVLHJHK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 533.7, ALogP 5.93, HBA 7, HBD 3, PSA 130.13, QED 0.18
Compound (SMILES): COCOc1cccc(COc2nc(N)nc3[nH]cnc23)c1
InChIKey: YPHIYBDQMYIVRY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 507.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 301.31, ALogP 1.5, HBA 7, HBD 2, PSA 108.17, QED 0.66
Compound (SMILES): CC1(N)CCN(c2nc3ccc(Sc4cccc(N)c4Cl)nc3s2)CC1
InChIKey: IWUXHHWZBOXDSM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 511.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 405.98, ALogP 4.4, HBA 7, HBD 2, PSA 81.06, QED 0.63
Compound (SMILES): O=c1c(-c2ccc3c(c2)CCO3)nc2cnc(NCC(F)(F)F)nc2n1-c1ccc(OC(F)F)cc1
InChIKey: AUJDVEZQNSOHKA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.4, ALogP 4.35, HBA 8, HBD 1, PSA 91.16, QED 0.39
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(=O)n(Cc4ccc(C(F)(F)F)cc4)c(=O)c3C2)c1
InChIKey: PJFFOWVGCUFENF-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP using FITC-casein as substrate assessed as increase in proteolytic activity preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.43, ALogP 3.03, HBA 5, HBD 1, PSA 81.89, QED 0.68
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccccc4F)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: SIDBAOLMXBTQNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.42, ALogP 4.44, HBA 5, HBD 0, PSA 63.91, QED 0.43
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCC2CC2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: WVZYWBDKHDHQDN-YZYNAAERSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.04, ALogP 6.94, HBA 3, HBD 2, PSA 58.56, QED 0.32
Compound (SMILES): Cc1scc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)c1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(C)C
InChIKey: RADDLEXSIUWQIA-XQMNMJJSSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1492.73
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)Nc1cccc2ccccc12
InChIKey: RKYPTXIXVQPNRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 520.6, ALogP 5.04, HBA 7, HBD 4, PSA 117.9, QED 0.25
Compound (SMILES): COc1cc2c(cc1OCCCN1CCN(C)CC1)c(=O)n(CCN(C)C)c1c3cc4c(cc3ccc21)OCO4
InChIKey: NCZMRUHLEXXWMR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 546.67, ALogP 3.62, HBA 9, HBD 0, PSA 68.64, QED 0.23
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccccc6F)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIKey: TUZRGQZCMBBLDE-BHYZAODMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 745.88, ALogP 5.76, HBA 10, HBD 1, PSA 126.45, QED 0.22
Compound (SMILES): CC(C)=CCCC(C)=CCn1cc(C2OC2(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: WUAZSHADNBSUTR-UHFFFAOYSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 407.3, ALogP 2.05, HBA 6, HBD 4, PSA 158.3, QED 0.29
Compound (SMILES): O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(C6CC(F)(F)C6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: SVEGIYLJVZUYOB-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 619.64, ALogP 5.83, HBA 8, HBD 1, PSA 102.6, QED 0.24
Compound (SMILES): COc1ccc(-c2cnc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1
InChIKey: KTAHEEWQBULUPZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) incubated for 60 mins by ELISA analysis
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 414.43, ALogP 3.33, HBA 9, HBD 0, PSA 96.55, QED 0.42
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](N)CC[C@]3(C)[C@H]1CC2.Cl
InChIKey: YRFZFBDCFRITSB-AHBPZEIMSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of SHIP-1 (unknown origin) by malachite green solution based fluorescence polarization analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.48, ALogP 4.75, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(CN5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc1O2
InChIKey: KILXVSZVTHLCBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 613.69, ALogP 3.82, HBA 9, HBD 1, PSA 120.86, QED 0.44
Compound (SMILES): COc1nc(-c2c(N)ncc(-c3cnn(C)c3)c2F)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: MMMMCYHKQNTHRS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 450.4, ALogP 2.83, HBA 7, HBD 1, PSA 99.16, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCOCCOCCOCCOCCOCCOCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: QPUPPGWLERKBTP-GDLPQCCLSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 2791.18
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3nncc4ccccc34)n2)cc1
InChIKey: RBXGYIMCRKHSRD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.39, ALogP 4.33, HBA 7, HBD 2, PSA 101.92, QED 0.48
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIKey: LFZDKQJJMZRWMV-KTKRTIGZSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P16671
Assay: Inhibition of N-terminal Flag-tagged human CD36
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.61, ALogP 4.5, HBA 6, HBD 1, PSA 118.05, QED 0.15
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnc(Cc2cccc3ccccc23)n1CCCc1c[nH]cn1
InChIKey: GKLUXOCGCGEXBO-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 5105 nM (pChEMBL 5.289999961853027)
Descriptors: MW 457.56, ALogP 4.21, HBA 6, HBD 1, PSA 93.53, QED 0.38
Compound (SMILES): COc1cc2c(C3CCOCC3)nc(N)nc2cc1OCCCN1CCCC1
InChIKey: TUSKLJAQHSWUHQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 386.5, ALogP 2.98, HBA 7, HBD 1, PSA 82.73, QED 0.73
Compound (SMILES): CCN(Cc1ccc(NCCO)cn1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: PVTLDIZGJIDCRE-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 454.55, ALogP 2.95, HBA 6, HBD 3, PSA 111.63, QED 0.43
Compound (SMILES): CCN(CC)c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: DEKSJRKBTDTMSK-GFCCVEGCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 297.33, ALogP 0.81, HBA 4, HBD 3, PSA 95.66, QED 0.69
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1ccncc1)CCc1ccccc1-2
InChIKey: BFDOIIRYQZPFNI-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 290.32, ALogP 3.54, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): CC[C@H]1CCc2cc(C(C)C)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: AEVGNCBAMKFPBK-DEOSSOPVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 487.66, ALogP 5.03, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): Cc1ccc(N2CCC(Cc3nc(C)c(O)c(C(=O)NCC(=O)O)n3)CC2)cc1
InChIKey: NDNPQQKANNTTCQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 398.46, ALogP 2.07, HBA 6, HBD 3, PSA 115.65, QED 0.68
Compound (SMILES): Brc1ccc(-c2cnc3nnc(SCc4cccnc4)n3n2)cc1
InChIKey: XQHKRNCNENAIRW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 30 mins by ADP-Glo reagent based analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 399.28, ALogP 3.64, HBA 7, HBD 0, PSA 68.86, QED 0.49
Compound (SMILES): N#Cc1ccc(Nc2ncc(-c3ccsc3)c(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1
InChIKey: YQBDKHXLXUMVGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 482.52, ALogP 6.9, HBA 7, HBD 2, PSA 86.52, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC.Cl
InChIKey: YEVSFTFLOXKPIC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 331.76, ALogP 3.75, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): O=C(Cc1nnn[nH]1)NCc1ccccc1
InChIKey: LOGXEUXTKADPQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 217.23, ALogP 0.06, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): CCc1nc(C2CCC2)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: KQTSSBYQEVVXID-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 569.68, ALogP 7.79, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): O=C(NCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIKey: LHZMEAZNLDKMSK-UHFFFAOYSA-O
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to N-terminal 6Hits-tagged/TEV-fused human wildtype TRAP1 extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Kd = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 657.81, ALogP 7.56, HBA 4, HBD 1, PSA 62.55, QED 0.08
Compound (SMILES): CCC(C(=O)Nc1cc(NC2COC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: UTXXSGBNRJTWJC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 505.62, ALogP 5.52, HBA 7, HBD 2, PSA 81.07, QED 0.29
Compound (SMILES): O=C(Cc1ccc(-c2cnc(OCc3ccc(Cl)cc3)cn2)cc1)N1CCC[C@H]1CO
InChIKey: PGQVTHUUFJDVOW-NRFANRHFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using sphingosine as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.93, ALogP 3.9, HBA 5, HBD 1, PSA 75.55, QED 0.61
Compound (SMILES): COc1cnnc(-c2cn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c1
InChIKey: PJISKPVOIKGQHD-WHCXFUJUSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.57, ALogP 2.33, HBA 10, HBD 1, PSA 102.99, QED 0.54
Compound (SMILES): C#CCOc1c(CN2CCCCC2)cc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: CZGPGJGGQHEQFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant AChE (unknown origin) preincubated for 30 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 403.48, ALogP 4.47, HBA 5, HBD 0, PSA 51.91, QED 0.57
Compound (SMILES): O=C([C@@H]1CCCC[C@H]1c1cccs1)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1
InChIKey: UEJGLYKTKBOSIK-RTBURBONSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.59, ALogP 3.79, HBA 6, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCCO3)c2)c1)Nc1cccc2ccccc12
InChIKey: ROXHEJMLZLSKLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 10830 nM (pChEMBL 4.960000038146973)
Descriptors: MW 455.52, ALogP 4.58, HBA 5, HBD 3, PSA 97.28, QED 0.4
Compound (SMILES): CCOc1ncccc1-c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIKey: FUCSQODWONMFAR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH extracted form Escherichia coli BL21 (DE3)pDIA17 assessed as formation of NADH
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 454.91, ALogP 5.77, HBA 5, HBD 2, PSA 106.39, QED 0.35
Compound (SMILES): Cc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cn1
InChIKey: ZRUUOJLAESSGSM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 488.6, ALogP 4.26, HBA 8, HBD 0, PSA 75.86, QED 0.37
Compound (SMILES): O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CC[S+]2CCC1CC2.O=S(=O)([O-])C(F)(F)F
InChIKey: WJMZMUSUFHSNOT-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response by two electrode voltage-clamp assay
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 382.43, ALogP 4.2, HBA 2, HBD 0, PSA 33.45, QED 0.73
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1ccc(-c2ccnc(NC(=O)C(C)(C)C)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: HDAPACGJYHFVIH-DEOSSOPVSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 619.08, ALogP 6.96, HBA 5, HBD 3, PSA 109.42, QED 0.25