lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ncc(CN2CC[C@]3(C2)C[C@H](Cc2cc(C)nc(C)c2)C3)s1
InChIKey: RWFOJTPCBVLCHR-XGAFWQRZSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.55, ALogP 3.96, HBA 5, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: NXDUMPYMUKPEOR-XCBLFTOQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO-K1 cells assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 20 mins by Microscintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.22, ALogP 2.41, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1cc(Cl)c(O)c(Cl)c1
InChIKey: FSVHZBFBOZBJDY-WDZFZDKYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.17, ALogP 3.88, HBA 5, HBD 1, PSA 72.83, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIKey: JKCZBKIWAWVSRH-PWOTTZORSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 3315.9
Compound (SMILES): O=c1ccc2ccc(OCCCCCCn3cc(Cn4nnc5ccccc54)nn3)cc2o1
InChIKey: ANFIAXRLHATBLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 3.82, HBA 9, HBD 0, PSA 100.86, QED 0.24
Compound (SMILES): c1ccc(CCN2CCn3c(nc4ccccc43)C2)cc1
InChIKey: NIJYVTVCOJZSGS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 277.37, ALogP 3.09, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): NCCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XLYDHUOLVOCOQD-CIVUBGFFSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 93300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 543.65, ALogP 0.27, HBA 13, HBD 5, PSA 217.8, QED 0.18
Compound (SMILES): O=C1N=C(NCCO)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: CYYKYONVEDJDBO-ZROIWOOFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 348.81, ALogP 3.15, HBA 5, HBD 2, PSA 74.83, QED 0.83
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2cccc(-c3ccccc3)c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AFDFLEMNTOCMSC-MREPYCEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as effect on cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1100.3
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccc(C(C)(C)C)cc2)CC1.Cl
InChIKey: BNPGIDHMSRTRRI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B expressed in Sf9 cells measured after 10 mins by luminescence based assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 409.57, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): N#Cc1cccc(Oc2nc(NC(=O)C(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)c1
InChIKey: RTNFJEPLJDWHSO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 458.46, ALogP 4.24, HBA 7, HBD 3, PSA 141.41, QED 0.38
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCc3nc4ccccc4n3CC(=O)Nc3ccc4c(c3)CCC4)cccc12
InChIKey: ZUEOJNMLMFIUIJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reduction in C12-iE-DAP-induced NF-kappaB activation preincubated for 1 hr followed by C12-iE-DAP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 567.72, ALogP 4.9, HBA 6, HBD 2, PSA 96.33, QED 0.26
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(C)(=O)=O)c5)c4c3)c2)CC1
InChIKey: NPUMYFDACXBDAN-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 514.61, ALogP 3.53, HBA 6, HBD 2, PSA 122.19, QED 0.42
Compound (SMILES): CC(C)(O)C1CCN(CCOc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC1
InChIKey: CVCGZRHVSJZEIE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 562.73, ALogP 5.06, HBA 8, HBD 1, PSA 75.38, QED 0.34
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)n2nc(N)c3c(-c4cccc(NC(=O)Nc5cccc(C(C)C)c5)c4)cccc32)C(C)(C)C)cc1
InChIKey: XCMSXWSOOSQEDL-PDZNDIJHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (789 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo luminescent assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 940.18, ALogP 8.88, HBA 11, HBD 6, PSA 213.67, QED 0.05
Compound (SMILES): C/C(=N\Nc1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: CKKYVZMEMSKVKE-WOJGMQOQSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 294.31, ALogP 3.33, HBA 5, HBD 2, PSA 74.83, QED 0.44
Compound (SMILES): CN(C)Cc1ccc(-c2c(C(N)=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: XEZWPSZJNJDWIU-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.82, ALogP 3.65, HBA 2, HBD 2, PSA 62.12, QED 0.77
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)/C=C/c2ccc(/C(=C(\CC)c3ccccc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
InChIKey: GIMBMCWWMCJLRR-XDEFTROLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERalpha by LanthaScreen TR-FRET assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 793.02, ALogP 11.58, HBA 4, HBD 4, PSA 98.66, QED 0.04
Compound (SMILES): COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: WFCHSKXSDUEBJD-WJFTUGDTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.51, ALogP 3.56, HBA 7, HBD 3, PSA 107.15, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: IZQDOXNKLWZPOK-DLCHSWNNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1240.53
Compound (SMILES): C=CC(=O)NCC1NC(=O)[C@@](C)(NC(C)=O)CCC/C=C/CCC[C@@](C)(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@@]2(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: IBTRCLBRWLEXOC-FHFKDPIJSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to human Bcl2A1 incubated for 2 hrs by FBid based competitive FP assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1715.07
Compound (SMILES): CCn1cc(-n2ncc3cc(Cl)c(C4CCN(C5(C)COC5)CC4)cc32)cn1
InChIKey: COWVIHDYFDGXET-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET based Lanthascreen assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 399.93, ALogP 3.86, HBA 6, HBD 0, PSA 48.11, QED 0.67
Compound (SMILES): CN1C[C@@H](c2ccc(F)cc2)[C@@]2(CSc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIKey: MBTCEKHMKLVONG-HFZDXXHNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 23320 nM (pChEMBL 4.630000114440918)
Descriptors: MW 457.53, ALogP 4.65, HBA 5, HBD 0, PSA 54.45, QED 0.5
Compound (SMILES): COC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)c1ccco1
InChIKey: IUDMKJHXTLYISA-VABKMULXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 559.66, ALogP 3.27, HBA 8, HBD 3, PSA 145.2, QED 0.3
Compound (SMILES): Clc1ccc(CCSc2ncnc3[nH]cnc23)cc1
InChIKey: QCOOBPJVPKDQRM-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 290.78, ALogP 3.34, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): Oc1ccc(-n2cc(-c3cc4ccccc4cn3)nn2)cc1
InChIKey: DPAFWOVBKGXZPP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 288.31, ALogP 3.19, HBA 5, HBD 1, PSA 63.83, QED 0.61
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccc(F)cc2/C1=N\OCCNC1CCNCC1
InChIKey: LWRSDSQOUDBRDW-ODQYVTNBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 439.47, ALogP 2.82, HBA 6, HBD 4, PSA 86.78, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: PJKJUMXCCOXVCF-BXQJWLGOSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -80 mV holding potential preincubated for 5 mins followed by Ach stimulation by two electrode voltage-clamp assay
Measurement: IC50 = 12503 nM (pChEMBL 4.900000095367432)
Descriptors: MW 1915.15
Compound (SMILES): COc1cccc(F)c1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: CVDRGHAYCSOQSD-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 557.65, ALogP 5.91, HBA 6, HBD 3, PSA 109, QED 0.18
Compound (SMILES): CCCNc1nc(C#Cc2ccc(F)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: FOXPDRZFJUMWPE-YWNJHDJRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1AR receptor expressed in HEK293 cells assessed as inhibitory constant by radio ligand binding assay
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.53, ALogP 1.28, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: JLPXDQVIUNUDHC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 304.73, ALogP 4.12, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): COc1ccc(-n2ncc3cnc(N[C@H]4CC[C@@H](N)C4)nc32)cc1
InChIKey: HYPNQYDPSSZBME-OLZOCXBDSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 365 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.39, ALogP 2.12, HBA 7, HBD 2, PSA 90.88, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNC(=O)C2Cc3ccc([N+](=O)[O-])cc3CN2)[C@@H](O)[C@H]1O
InChIKey: DFGPQNLIEOZNQC-PEVIPMCXSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 530.57, ALogP -0.5, HBA 13, HBD 5, PSA 203.58, QED 0.14
Compound (SMILES): CC(C)C(SCc1ccc(Br)cc1)C(N)=O
InChIKey: UZGAHFLONGBCET-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 302.24, ALogP 3.19, HBA 2, HBD 1, PSA 43.09, QED 0.91
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(F)cccc4Cl)c(=O)c3cc2F)c1=O
InChIKey: JIAAFQOLGVGLEY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH (30 to 390 residues) expressed in Escherichia coli using dihydroorotate as substrate and CoQ10 as co-substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.222 nM (pChEMBL 9.649999618530273)
Descriptors: MW 474.9, ALogP 3.91, HBA 7, HBD 1, PSA 82.05, QED 0.48
Compound (SMILES): COC(=O)c1ccc(-c2ccc(OC)c3nc(C4CC4)nn23)cc1
InChIKey: AJRRMDUYCUTQSU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 323.35, ALogP 3.07, HBA 6, HBD 0, PSA 65.72, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: INBVJLOENDWCKQ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.47, ALogP 4, HBA 6, HBD 1, PSA 88.41, QED 0.55
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccc(Cl)cn2)n1
InChIKey: YHJMLBXVPBRZTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 350.85, ALogP 2.72, HBA 5, HBD 2, PSA 80.04, QED 0.89
Compound (SMILES): CCc1cc2cc(NC(=O)c3nccnc3N)ccc2[nH]1
InChIKey: DRZQKQODOZQWCP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 100 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 281.32, ALogP 2.35, HBA 4, HBD 3, PSA 96.69, QED 0.69
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccoc1
InChIKey: KZECJTRTXIDCQE-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 4897 nM (pChEMBL 5.309999942779541)
Descriptors: MW 543.63, ALogP 3.7, HBA 11, HBD 2, PSA 126.47, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1
InChIKey: VORPELBVCZFEBS-WDYNHAJCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 518.7, ALogP 4.22, HBA 5, HBD 3, PSA 84.91, QED 0.32
Compound (SMILES): Cc1c(O)c(=O)ccn1CC(=O)NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: JNVLYBAPNGHOJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.99, ALogP 3.95, HBA 6, HBD 3, PSA 96.25, QED 0.43
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(=O)O)Cc1ccccc1)C(C)C
InChIKey: XUXGTJYADJIXRL-GHWSHJPCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1093.34
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@H]3[C@H]12
InChIKey: XUDOEUVZJWVKSI-HSDZUUCYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 876.1, ALogP -2.24, HBA 15, HBD 13, PSA 310.27, QED 0.05
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4CCC(O)CC4)C(=O)C3)cc2n1
InChIKey: WIHLKPKLRVMCCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 575.74, ALogP 3.38, HBA 10, HBD 1, PSA 99.85, QED 0.37
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4cnn(S(C)(=O)=O)c4)cc3)cc21
InChIKey: HWXIJBVITCOCSF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 453.52, ALogP 2.7, HBA 6, HBD 2, PSA 113.4, QED 0.63
Compound (SMILES): Cc1ccncc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)CC1
InChIKey: ZOJQRMPTLPHXJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.56, ALogP 2.51, HBA 7, HBD 0, PSA 83.47, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(C(=O)Nc1cccnc1)C1CCOCC1
InChIKey: JDLJYGPMDCDJIR-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 433.31, ALogP 3.4, HBA 4, HBD 3, PSA 92.35, QED 0.67
Compound (SMILES): Cc1ccncc1-c1cc2c(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)cncc4[nH]3)n[nH]c2cn1
InChIKey: FCWIKUQHHJLOJA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 528.57, ALogP 4.12, HBA 7, HBD 3, PSA 142.2, QED 0.3
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCC2CCCO2)cc1
InChIKey: DOWDXHPJHMIQFH-VYAADSEWSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 466.62, ALogP 4.76, HBA 4, HBD 2, PSA 76.66, QED 0.47
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c12
InChIKey: BSVDGQDTPDLQCS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 420.39, ALogP 4.82, HBA 3, HBD 3, PSA 83.8, QED 0.41
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)sc2c1
InChIKey: UXWHSDBJWJSFDF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 609.57, ALogP 7.09, HBA 8, HBD 1, PSA 97.92, QED 0.2
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccnc(OC5CC5)c4)cnn3cc2OCC(C)(C)O)cn1
InChIKey: LDHKDJPQTITGJF-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 420.47, ALogP 2.88, HBA 9, HBD 1, PSA 99.59, QED 0.49
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3cccc(Oc4cc(Cl)cc(Cl)c4)c3)C[C@H]2C1
InChIKey: AJLIZRPXUITHRW-KDURUIRLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.42, ALogP 6.52, HBA 5, HBD 1, PSA 70.84, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)O)C(=O)O
InChIKey: ITOGHQZMHIZULY-AWUYFMCKSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-ANSRWPTSII-OH probe by fluorescence polarization based competition assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1307.55
Compound (SMILES): COc1cc(-c2ccc(C#N)cc2)ccc1[C@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: UHMLHIRSNCDVOO-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 433.47, ALogP 4.72, HBA 7, HBD 2, PSA 114.85, QED 0.45
Compound (SMILES): CC(O)c1nccn1Cc1ccc(C#Cc2ccccc2)cc1
InChIKey: WCWOCKJEECIAKP-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 302.38, ALogP 3.38, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccc(-c2nc3ncccc3o2)cc1
InChIKey: IQKMOPPUQLIGSD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 421.46, ALogP 5.57, HBA 5, HBD 1, PSA 77.25, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: QVDXBJPUGWRGSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 478.48, ALogP 0.73, HBA 6, HBD 2, PSA 135.33, QED 0.49
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C(=O)[C@H](C)O)CC3=O)cc2n1
InChIKey: KGQDSAPNRLACOM-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 549.66, ALogP 1.98, HBA 10, HBD 1, PSA 116.92, QED 0.39
Compound (SMILES): O=C(NCCCN1CCCC1)c1cc(-c2ccccc2F)nc2[nH]ncc12
InChIKey: QRSHXCBALIIVLC-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 367.43, ALogP 2.98, HBA 4, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)c1ccccc1)C(C)C
InChIKey: KQCRVFKSXXCDLA-CZCRWAQJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1065.29
Compound (SMILES): CN(C)c1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: WVLZJXMLPVNYEG-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 541.7, ALogP 6.79, HBA 6, HBD 2, PSA 70.67, QED 0.22
Compound (SMILES): CC(C)=C(C#N)C(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: NLFIKRGSUXUBRO-QHCPKHFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.55, ALogP 2.78, HBA 7, HBD 2, PSA 132.07, QED 0.32
Compound (SMILES): COc1ccc2c(c1)c1c(n2C)CCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1
InChIKey: SZFXEPGZJGTYSX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 378.35, ALogP 3.13, HBA 4, HBD 1, PSA 63.15, QED 0.75
Compound (SMILES): COc1cc(CCc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2)c(F)c(OC)c1
InChIKey: LALJBBGYSJSPKS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human N-terminal GST-tagged FGFR3 (436 to end residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 564.71, ALogP 4.39, HBA 9, HBD 1, PSA 75.22, QED 0.39
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccc(F)cc2/C1=N\OCCN1CCCC1
InChIKey: BWAZUISOENCUAS-WCFRLSLOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 410.42, ALogP 3.57, HBA 5, HBD 2, PSA 65.96, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccc(F)c(Cl)c2)c2nonc12
InChIKey: GIIQIYUHDODKHM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.68, ALogP 3.17, HBA 7, HBD 2, PSA 126.68, QED 0.24
Compound (SMILES): Cc1ccccc1-c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: DAZQHQMCRYZFJH-DYVMYPEFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.5, ALogP 1.93, HBA 10, HBD 5, PSA 172.08, QED 0.28
Compound (SMILES): Cc1c(C(=O)/C=C/NCc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: FRGAZFAUGGQURK-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 217.9 nM (pChEMBL 6.659999847412109)
Descriptors: MW 426.52, ALogP 2.99, HBA 7, HBD 2, PSA 106.56, QED 0.36
Compound (SMILES): CCCCCn1nc(C(=O)N[C@@H](C(=O)OC)C(C)C)cc1C(C)(C)C
InChIKey: GKSCNTBYTYTZDO-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 351.49, ALogP 3.3, HBA 5, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(C5CCNCC5)c4)c3n2)cn1
InChIKey: YEFYCSKFDBXSSK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 358.45, ALogP 4.36, HBA 5, HBD 1, PSA 55.88, QED 0.59
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CCCC(CO)C3)c2n1
InChIKey: VSKPQPVBEFIGBJ-GICMACPYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Trk-C (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.49, ALogP 3.44, HBA 6, HBD 2, PSA 86, QED 0.63
Compound (SMILES): Cc1cc(-c2cnc3[nH]ncc3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: KEQQBSJLNGSILA-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 332.41, ALogP 3.69, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): CCn1c(Cc2ccc(Cl)cc2Cl)cn(Cc2nc3nc(Cl)ccc3[nH]2)c1=O
InChIKey: RSPMCEOVLOMEQS-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GW9
Assay: Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 436.73, ALogP 4.54, HBA 5, HBD 1, PSA 68.5, QED 0.47
Compound (SMILES): NCCc1cc2c(-c3cnn4ncccc34)c(Cl)cnc2[nH]1
InChIKey: RIJUYHRORZYQRY-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.76, ALogP 2.43, HBA 5, HBD 2, PSA 84.89, QED 0.61
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccc(C(F)(F)F)cc1)c1sccc1C
InChIKey: ZBIJKNQBLOSRQH-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 522.66, ALogP 5.88, HBA 5, HBD 2, PSA 52.57, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC)ccc3F)ccc12
InChIKey: JAGMTIHBKYCQBD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 430.44, ALogP 4.75, HBA 4, HBD 3, PSA 96.11, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2CCCOC2)CC1
InChIKey: FMBBRKQCZFRYDY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 399.41, ALogP 3.24, HBA 3, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: GJYSLUTYHOOOSE-SCFUHWHPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 545.38, ALogP 0.4, HBA 12, HBD 6, PSA 218.61, QED 0.19
Compound (SMILES): N[C@H]1CCN(c2cccc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CCCCC3)n2)C1
InChIKey: RBFAZQNXZNXJNI-KRWDZBQOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 492.58, ALogP 2.23, HBA 10, HBD 2, PSA 125.88, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: LOWZEKVOYFJKDV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 357.84, ALogP 4.08, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: NGJBRPPVGFMCBK-AGVBWZICSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1176.43
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: LQCPCJZOJVAXGI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 170.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 921.49, ALogP 8.5, HBA 10, HBD 3, PSA 170.17, QED 0.06
Compound (SMILES): COCCOc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OC
InChIKey: GOJFZCQOJWYBJW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 524.55, ALogP 6.13, HBA 8, HBD 2, PSA 116.97, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CLMQJLVPWMXFKW-ODLFWSBDSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 3210.94
Compound (SMILES): NC(CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21)C(=O)NCCO
InChIKey: NXZWOHUUEYVQES-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition C-terminal His-tagged KSP motor domain(1 to 369 residues) (unknown origin) expressed in bacteria assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by addition of ATP and measured after 15 mins by luciferase-derived luminiscence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.59, ALogP 4.26, HBA 4, HBD 3, PSA 75.35, QED 0.45
Compound (SMILES): COc1ccc(-c2noc(CC(=O)Nc3ccc(NC(=O)Cc4onc(-c5ccc(OC)cc5)c4-c4ccc(OC)cc4)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: OVLYYCNGRSNYSR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 750.81, ALogP 8.73, HBA 10, HBD 2, PSA 147.18, QED 0.11
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: HZFIYRDDQFZUSY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 364.45, ALogP 3.68, HBA 5, HBD 2, PSA 96.16, QED 0.74
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1
InChIKey: OISGDSNHYNQFQH-KOSHJBKYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.58, ALogP 4.36, HBA 4, HBD 2, PSA 82.53, QED 0.63