lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cc3c(NCC4CCOCC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: DSORNFRIZNJFTE-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 397.52, ALogP 6.04, HBA 3, HBD 2, PSA 49.94, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCc1cnn2ccccc12
InChIKey: TXWMQCKJORYPRW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 315.76, ALogP 2.93, HBA 4, HBD 1, PSA 55.63, QED 0.81
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N4C[C@H](O)C[C@H]4CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: FMKOSDIRKNHCII-RAUXBKROSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat cortical membrane MOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 382.51, ALogP 1.65, HBA 6, HBD 2, PSA 62.54, QED 0.83
Compound (SMILES): CCN1CCC(n2cc(-c3c[nH]c4ncc(-c5cnc(OCC6CCOCC6)c(F)c5)nc34)cn2)CC1
InChIKey: BXIJXDMKUIFOPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin)
Measurement: IC50 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 505.6, ALogP 4.48, HBA 8, HBD 1, PSA 93.98, QED 0.4
Compound (SMILES): Cc1cc(C(=O)NC[C@@H](N)C(=O)O)sc1-c1ccccc1Br
InChIKey: JAUMVYNYQDLYFS-LLVKDONJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 383.27, ALogP 2.63, HBA 4, HBD 3, PSA 92.42, QED 0.74
Compound (SMILES): Cc1nc(CC2CCN(c3ccc(Cl)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: CLVYBQDGAXNYRD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.88, ALogP 2.42, HBA 6, HBD 3, PSA 115.65, QED 0.66
Compound (SMILES): CCC(c1ccc(N2CCC[C@@H](NCC3CCC3)C2)nn1)n1cc(-c2cncc(OC)c2)nn1
InChIKey: XPIFREIXKRNWBB-CGHJUBPDSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 462.6, ALogP 3.5, HBA 9, HBD 1, PSA 93.88, QED 0.52
Compound (SMILES): COc1cc2[nH]c(=O)c(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3C)cc2cc1OCCN1CCOCC1
InChIKey: WBHQVVKBNYAKFL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A in presence of ATP by Kinomescan method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 605.09, ALogP 4.39, HBA 7, HBD 3, PSA 121.99, QED 0.25
Compound (SMILES): O=C(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)N1CCOCC1
InChIKey: YAQONQHMCNOGJN-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 565.14, ALogP 3.8, HBA 4, HBD 1, PSA 59, QED 0.57
Compound (SMILES): Cc1nc(CC2CCN(c3ccc(C(F)(F)F)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: WRHAPWOACUXOBA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 452.43, ALogP 2.78, HBA 6, HBD 3, PSA 115.65, QED 0.62
Compound (SMILES): O=C(c1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)N1CCC(CO)CC1
InChIKey: TXNJZBWAFNWRHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 618.76, ALogP 2.87, HBA 10, HBD 3, PSA 128.21, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: CNHYGFDIGRVRTH-KVSWJAHQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 2185 nM (pChEMBL 5.659999847412109)
Descriptors: MW 527.98, ALogP 5.06, HBA 5, HBD 2, PSA 101.62, QED 0.25
Compound (SMILES): O=C1[C@H](CC2CCCC2)N2C(=O)CCN(C(=O)NCCCC(F)(F)F)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: TVLURIAGWAQECT-LOSJGSFVSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 544.62, ALogP 5.04, HBA 3, HBD 1, PSA 72.96, QED 0.5
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2c3cc4c(cc3c3[nH]c(=O)c5ccccc5c32)OCO4)cc1
InChIKey: VGBUPRUECZUIRP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.51, ALogP 4.06, HBA 6, HBD 3, PSA 97.38, QED 0.26
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c(-c3ccc(N4CCOCC4)cc3)ccc3c2CCC3)c1
InChIKey: RJYHQVNCCFPIMQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.63, ALogP 4.01, HBA 7, HBD 3, PSA 121.11, QED 0.44
Compound (SMILES): CN1CC(O)=C(C(=O)Nc2cccc(Sc3ccc4nc(N5CCC(C)(N)CC5)sc4n3)c2Cl)C1=O
InChIKey: ZGYQOWGWGQHKOM-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 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 545.09, ALogP 4.04, HBA 9, HBD 3, PSA 124.68, QED 0.41
Compound (SMILES): CCN(Cc1ccc(Cl)cc1)C(=O)Oc1cc(OC)ccc1C(C)=O
InChIKey: VIGLTUUABWYOGN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 361.82, ALogP 4.57, HBA 4, HBD 0, PSA 55.84, QED 0.71
Compound (SMILES): Cc1ccc(Cn2c(CSc3c(C)cc(C)cc3C)c(C(=O)N3CCC(N4CCOCC4)CC3)c3cc(O)c(Br)cc32)cc1
InChIKey: SRFDSUUIVGAOJL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 15890 nM (pChEMBL 4.800000190734863)
Descriptors: MW 676.72, ALogP 7.62, HBA 6, HBD 1, PSA 57.94, QED 0.2
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(Oc3cnc4[nH]ccc4c3)c2)c1
InChIKey: FBFWDFMILWBRDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 358.4, ALogP 5.31, HBA 3, HBD 3, PSA 79.04, QED 0.46
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: ZEZUERSKRJWASQ-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 738.77, ALogP 3.42, HBA 13, HBD 2, PSA 163.32, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: FANCDQDOGRZOFP-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 431.86, ALogP 4.3, HBA 5, HBD 2, PSA 118.41, QED 0.45
Compound (SMILES): CSc1ccc(Cl)cc1Nc1nc(N2CCNCC2)cc(C(F)(F)F)c1C#N
InChIKey: BHTOXKYJHLVTJX-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 427.88, ALogP 4.5, HBA 6, HBD 2, PSA 63.98, QED 0.7
Compound (SMILES): CC(C)CNC(=O)NCCCCNC(=O)Cc1ccc2c(c1)OCO2
InChIKey: JUHVDDMTDORBLN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 349.43, ALogP 1.81, HBA 4, HBD 3, PSA 88.69, QED 0.59
Compound (SMILES): Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5cccc(-c6ccncc6)c5)C[C@H]4c4ccccc4)CC3)cnc21
InChIKey: HZBLCWQZCHRPIT-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 630.75, ALogP 4.1, HBA 8, HBD 1, PSA 113.56, QED 0.3
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc1O2
InChIKey: SYKRKPBLEITCOH-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 599.67, ALogP 3.83, HBA 9, HBD 1, PSA 120.86, QED 0.47
Compound (SMILES): COC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12
InChIKey: UVUPDKHEDALPJC-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 478.46, ALogP 4.35, HBA 9, HBD 2, PSA 119.74, QED 0.44
Compound (SMILES): CN(C(=O)OC(C)(C)C)C1CCN(c2ccc3c(C4(C)CCC(=O)NC4=O)nn(C)c3c2)CC1
InChIKey: HEICOLPUNSTGBM-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.59, ALogP 3.1, HBA 7, HBD 1, PSA 96.77, QED 0.69
Compound (SMILES): CC(=O)N(C)CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3c(C)cccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)SSC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN(C)C)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3cccnc3)C(=O)N(C)CC(=O)N(C)C)CCOCC2)NC1=O
InChIKey: SSTXRDWZVNRLFA-BUSRTQCPSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Binding affinity to Interleukin-23 receptor in HEK293 cells transfected with firefly luciferase reporter incubated for 5 hrs by luminescence based analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 2050.36
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCOCC5)s4)cc3OC)nc2N1C1CCCCC1
InChIKey: PPPGBEDMXMXTSC-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 578.74, ALogP 4.47, HBA 11, HBD 1, PSA 108.84, QED 0.41
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(Br)cc4)cs3)cc2)no1
InChIKey: IKKGRGYSNXUESA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 491.39, ALogP 5.41, HBA 7, HBD 2, PSA 97.12, QED 0.37
Compound (SMILES): CCn1nc(C)c(S(=O)(=O)N2CCC=C(c3c([C@H](C)n4nc(-c5cc(O)cc(F)c5)c5c(N)ncnc54)oc(=O)c4ccccc34)C2)c1C
InChIKey: UVNAQQPABKPMPH-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 684.75, ALogP 4.95, HBA 12, HBD 2, PSA 175.26, QED 0.23
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)C(F)(F)c1ccncc1
InChIKey: XIDSJRWXOPSREH-SECBINFHSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.25, ALogP 1.81, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)NC1CCOCC1(F)F
InChIKey: MAFHSDUNGGTRJY-NUHJPDEHSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 299.32, ALogP 2.21, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CC(=O)Sc1cc2cc(Br)c(Br)cc2[nH]1
InChIKey: NRXBPLLBJQKNPZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain in cells by Western blotting analysis
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 349.05, ALogP 4.33, HBA 2, HBD 1, PSA 32.86, QED 0.78
Compound (SMILES): CC(C)c1cc(C(=O)N2C[C@@H](c3ccccc3)C[C@@H]2C(=O)NCCc2ccccc2)c(O)cc1O
InChIKey: XJUUPYJNRLFRAG-WIOPSUGQSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of GRP94 (unknown origin) incubated for 12 to 16 hrs by FP competition assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.59, ALogP 4.58, HBA 4, HBD 3, PSA 89.87, QED 0.47
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)c3ccc(C(=O)NCCOCCOCCNC(=O)CCN4CCC(NC(=O)c5cc(Cl)c(N)c6c5OCC6)CC4)cc3)CC2)c2c1CCO2
InChIKey: HDIUHJWLSBIOIL-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 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 1126.15
Compound (SMILES): CC1(F)CN(C(=O)Cn2cnc3sc(C#N)c(-c4ccc(F)c(Br)c4)c3c2=O)C1
InChIKey: RGDROOXSGYKNIT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 479.31, ALogP 3.47, HBA 6, HBD 0, PSA 78.99, QED 0.58
Compound (SMILES): CNC1=NC(=O)C2(CCc3ncccc32)c2cc(C=C(F)F)ccc21
InChIKey: WHEUSJKGPGWFPX-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 339.35, ALogP 3.06, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2CN1CC1CCCCC1
InChIKey: MSUFTIKWXVWJQC-OAHLLOKOSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 302.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 434.51, ALogP 4.73, HBA 4, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)c2cc3[nH]ccc3cc2Cl)c1
InChIKey: KPICGSRBFIPPTI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.75, ALogP 4.38, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CSc1ccc(CC(C)C(=O)O)cc1Nc1nc(N2CC[C@H](N(C)C)C2)cc(C(F)F)c1C#N
InChIKey: LPDOIXPRZOWBJV-WMCAAGNKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 489.59, ALogP 4.76, HBA 7, HBD 2, PSA 92.49, QED 0.49
Compound (SMILES): C#CCOc1cccccc1=O
InChIKey: VIMQVALCJUNZJJ-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 160.17, ALogP 1.06, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2Oc2ccc(CN(C)C)cc2)c(Cl)c1Cl
InChIKey: WCLGNNNJAHZUNO-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.35, ALogP 4.84, HBA 4, HBD 3, PSA 100.45, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(C(=O)/C=C/c3cc(Br)ccc3F)cc2)CC1
InChIKey: SSPUPPCXLFOKRQ-RUDMXATFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 403.3, ALogP 4.24, HBA 3, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CC(C)Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: WRYTVCNKQYPYBZ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.39, ALogP 3.54, HBA 5, HBD 1, PSA 85.36, QED 0.83
Compound (SMILES): C[C@@H]1[C@H](C)N(c2ccccc2)CCN1C(=O)c1cccc2ccccc12
InChIKey: RBYJCRPFIXEPRQ-ZWKOTPCHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 344.46, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2ccc(NCC3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIKey: OZZOUHDDIHWZSL-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 3.15, HBA 7, HBD 2, PSA 105.56, QED 0.69
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(C(C)C)c2)n1
InChIKey: CYMYYFVFRGIQDQ-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 351.45, ALogP 3.56, HBA 5, HBD 2, PSA 75.6, QED 0.71
Compound (SMILES): COc1cccc2c(NC3CCC(NS(N)(=O)=O)CC3)ncnc12
InChIKey: GYCXJZXYEGYLBQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 351.43, ALogP 1.15, HBA 6, HBD 3, PSA 119.23, QED 0.74
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cccc(OC4CCN(Cc5nc6sc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)n3)cc2)n1
InChIKey: LDLZTNUSKSRIKS-VWLOTQADSA-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 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 598.73, ALogP 5.01, HBA 10, HBD 1, PSA 107.53, QED 0.24
Compound (SMILES): CCn1c(=O)c2c(c(C(=O)Nc3cccc(C(=O)O)c3)cn2-c2cnn(C(C)C)c2)c2ccccc21
InChIKey: YAPIHYNNNUGFNE-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 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483.53, ALogP 4.69, HBA 7, HBD 2, PSA 111.15, QED 0.36
Compound (SMILES): CCCCNC1CCCC1c1ccc(Cl)c(Cl)c1
InChIKey: BMIIFEUYBATPQQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 286.25, ALogP 5.02, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): Cc1ccc(CN2CC[C@@H](N3CCC(c4ccc5[nH]c(=O)oc5c4)CC3)C2=O)cc1
InChIKey: MIGVYCLTIIVUAB-OAQYLSRUSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NR2B in Wistar rat cerebral cortex membrane incubated for 2 hrs
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.5, ALogP 3.41, HBA 4, HBD 1, PSA 69.55, QED 0.72
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KDQXOHXACSOJEE-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.48, ALogP 3.83, HBA 5, HBD 2, PSA 101.57, QED 0.59
Compound (SMILES): CC(=O)Oc1cccc2[nH]c(Br)c(CCN(C)C)c12
InChIKey: OQDRBVIXIUAXCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.21, ALogP 2.96, HBA 3, HBD 1, PSA 45.33, QED 0.69
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: TXGUNOZLNSNEHD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 421.41, ALogP 4.23, HBA 6, HBD 0, PSA 84.89, QED 0.32
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2ccc3c(c2)OCO3)c1
InChIKey: LLHWYCAXFNIDML-DAFODLJHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 312.28, ALogP 2.72, HBA 5, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): COc1ccc(CN(C(=O)CC2CCC(C(=O)Nc3ccccc3N)CC2)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: ZEXJCYMPNNOUIJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 577.68, ALogP 5.38, HBA 8, HBD 3, PSA 132.58, QED 0.26
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(F)c(F)c(N)c4Cl)c(Cl)cc23)CC1
InChIKey: YBBOCDTZZXTCAA-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 656.5, ALogP 5.89, HBA 8, HBD 1, PSA 121.14, QED 0.12
Compound (SMILES): N#Cc1ncc(C(=O)NCc2ccc(C(=O)NCc3ccccc3)c3ccccc23)cn1
InChIKey: GQJAJIMBMKXXTB-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 3.36, HBA 5, HBD 2, PSA 107.77, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)[C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1
InChIKey: MKECNLUARPRKKI-TZRPNGNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 438.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 632.76, ALogP 5.84, HBA 7, HBD 1, PSA 86.33, QED 0.23
Compound (SMILES): C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)ccc2c1
InChIKey: YXGHVVYOWRTWJV-CQSZACIVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 452.44, ALogP 4.42, HBA 6, HBD 1, PSA 97.89, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4cc(F)ccc4o3)CC2)cc1
InChIKey: SCTQJXIPZXVPMI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human MCF7 cells using androstenedione as substrate measured after 2 hrs
Measurement: IC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 431.53, ALogP 3.77, HBA 5, HBD 0, PSA 66.65, QED 0.63
Compound (SMILES): CCCn1cc(-n2c(C3CC3)c(C(=O)Nc3ccccc3C(=O)O)c3cc(OC)ccc32)cn1
InChIKey: VMBFFSAJJZOKRZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 164.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 458.52, ALogP 5.07, HBA 6, HBD 2, PSA 98.38, QED 0.38
Compound (SMILES): CCn1c(NC(C)C)nc(C2CC2)c(Cl)c1=O
InChIKey: WXKSILVIIWZGNG-UHFFFAOYSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 255.75, ALogP 2.61, HBA 4, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(C)cc1
InChIKey: IGSVEANZRIPHGF-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 567.65, ALogP 4.67, HBA 9, HBD 1, PSA 115.77, QED 0.25
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCOCC2)ccc1C)n1cc(Cl)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: BHFBHWHFFLOFQF-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 568.12, ALogP 6.96, HBA 7, HBD 2, PSA 81.07, QED 0.21
Compound (SMILES): CCCc1cc(C(=O)NC2CCCCC2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: ZLHWLMZGNGIGBT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 384.48, ALogP 3.07, HBA 5, HBD 3, PSA 96.25, QED 0.5
Compound (SMILES): CN(C)CCCCNCc1c(OCc2ccc(F)cc2)ccc2ccccc12
InChIKey: FNKVNWSMYIPIDV-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild type human KNa1.1 expressed in HEK293T cells by patch-clamp electrophysiology method
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 380.51, ALogP 4.99, HBA 3, HBD 1, PSA 24.5, QED 0.5
Compound (SMILES): CC(C)(Oc1ccc(CN2CCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1)C(=O)O
InChIKey: OFPSCUYOMOKDCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 349.2 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.4, ALogP 4.39, HBA 3, HBD 1, PSA 70.08, QED 0.75
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)n[nH]c3c2)c1Cl
InChIKey: DAIBXRRLICILMA-MDWZMJQESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 637.56, ALogP 7.42, HBA 6, HBD 1, PSA 96.99, QED 0.24
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(CC5CCOC(C)(C)C5)c4n3)cc2)CC1
InChIKey: WLXYYFPUHLMIPJ-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 462.64, ALogP 4.91, HBA 7, HBD 1, PSA 58.45, QED 0.56
Compound (SMILES): COc1ccc2nc(C(=O)[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C4(C)C)sc2c1
InChIKey: FVYPKEGAAGOJPC-FLWHPDNISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro assessed as inhibition constant in presence of TCEP by FRET-based substrate cleavage assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 651.71, ALogP 2.68, HBA 8, HBD 3, PSA 146.8, QED 0.34
Compound (SMILES): COc1ccc2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)c[nH]c2c1
InChIKey: IFIFXCWOZTXOEL-QCDXTXTGSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of recombinant alpha-synuclein (unknown origin) fibril formation assessed as decrease in thioflavin T fluorescence intensity measured every 20 mins by Thioflavin T fluorescence assay
Measurement: EC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 348.41, ALogP 2.46, HBA 5, HBD 2, PSA 82.63, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Br)cc1
InChIKey: SMGAEHOZKBNDBB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.22, ALogP 2.96, HBA 4, HBD 2, PSA 92.7, QED 0.82
Compound (SMILES): Nc1ccc(CN(Cc2nnn(C3CCCCC3)n2)C(=O)NCC(=O)N2CCCC2c2ccccc2Br)cc1
InChIKey: PTGNLXFHEWVRDI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 595.55, ALogP 4.6, HBA 7, HBD 2, PSA 122.27, QED 0.37
Compound (SMILES): CC1(O)CCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)n2)C1
InChIKey: INEZNVHMLJRYHX-SHGCUUHNSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.72, ALogP 2.79, HBA 11, HBD 2, PSA 127.66, QED 0.56
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCC(C)(C)O)c2)s1
InChIKey: RQQAJRMPGITPHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 417.94, ALogP 2.78, HBA 6, HBD 3, PSA 108.39, QED 0.67
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccccc3)[nH]2)cc1
InChIKey: XBFRMFRIQGETMR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.47, ALogP 3.84, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): O=c1c(NCCc2ccc(F)cc2F)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: HZKFXCYOHGRGBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 362.76, ALogP 3.61, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C/c1cc(Br)c(O)c(Br)c1
InChIKey: GYMBKUXROWHQDC-NYYWCZLTSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 453.09, ALogP 4.2, HBA 4, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CC[C@@H](C(=O)O)C3)s2)c1
InChIKey: PKGFJHNWORIHSG-DENIHFKCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS Cov-2 papain-like protease extracted form Escherichia coli Rosetta (DE3) using fluorogenic substrate RLRGG-AMC assessed as inhibition rate by measuring fluorescent signal incubated for 30 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 518.68, ALogP 4.5, HBA 6, HBD 4, PSA 93.7, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: MDLMAJQWGKOZHE-VUZLKRGASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTPN1 using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 2142 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1742.14
Compound (SMILES): COc1cccc(-c2ccc3c(/C=C/c4ccc(C(=O)N5C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C5)cc4)n[nH]c3c2)c1F
InChIKey: JYOQBCSFFCIJAN-BRHJYNPJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.69, ALogP 7.02, HBA 5, HBD 1, PSA 87.76, QED 0.27
Compound (SMILES): O=C(c1cnc(NCc2ccccn2)s1)N1CCC2(CCOCC2)C1
InChIKey: NYQXFSVACAWMIT-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.47, ALogP 2.79, HBA 6, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)[C@@H](CC(F)F)c1ccncc1
InChIKey: YGZWSGLFRAAOKU-WDEREUQCSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 335.3, ALogP 2.45, HBA 3, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BTXTWUYAGMNDHC-IMUCOKTGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 989.11, ALogP -3.31, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: KPNPILYNJZNUBZ-IRXDYDNUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.44, ALogP 2.24, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): Cc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(CC(=O)O)C3)n2)ccc1C(F)(F)F
InChIKey: OLDDYMMDTRBMEK-VWLOTQADSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 566.58, ALogP 5.49, HBA 6, HBD 2, PSA 112.49, QED 0.36
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(c5ncco5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: XQTJZJGNRFWQQD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 553.63, ALogP 3.45, HBA 12, HBD 2, PSA 130.37, QED 0.28
Compound (SMILES): N[C@H](CNC(=O)C1CCCC1)C(=O)O
InChIKey: CNEFITRPYLRQQJ-SSDOTTSWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 200.24, ALogP -0.3, HBA 3, HBD 3, PSA 92.42, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)Nc1ccccc1Cl
InChIKey: SKDTXGVMJNIRPZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.84, ALogP 6.47, HBA 2, HBD 3, PSA 69.81, QED 0.34
Compound (SMILES): Fc1cc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)ccc1-c1nnn[nH]1
InChIKey: UVTWZLWLGHBWAD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 406.37, ALogP 4.89, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): O=C(Cc1ccc(/C=C/C(=O)c2ncc[nH]2)cc1)Nc1ccc(F)cc1
InChIKey: IUQKDKFEPOCKFE-BJMVGYQFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.37, ALogP 3.63, HBA 3, HBD 2, PSA 74.85, QED 0.53
Compound (SMILES): O=C(N[C@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: YZECREGEPRUCCC-XSOSPFTCSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 635.49, ALogP -0.7, HBA 17, HBD 12, PSA 313.46, QED 0.11
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1CN1CCC(COc2cccc(C(=O)O)c2)CC1
InChIKey: AULBNVJQONFMEP-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 518.53, ALogP 6.35, HBA 6, HBD 1, PSA 85.03, QED 0.35
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(NCC3CCCC3)cc2C)n1
InChIKey: FSWJRYXTQAMKQA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 301.39, ALogP 2.43, HBA 5, HBD 2, PSA 75.6, QED 0.89