lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C)c(Cl)cc1-c1cn2ccc(N3CCOCC3)cc2n1
InChIKey: AZCOKDOUSGHCPA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 357.84, ALogP 3.81, HBA 5, HBD 0, PSA 39, QED 0.71
Compound (SMILES): CC(=O)/C=C/C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: FVTATMKLLGHXAR-FVINUGJUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 440.67, ALogP 6.45, HBA 3, HBD 1, PSA 54.37, QED 0.4
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RECXJJYQIRDTQG-RPKABKIDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1566.72
Compound (SMILES): COc1ccccc1-c1cnc(N)c(C(=O)Nc2c(C)cccc2Cl)c1
InChIKey: YCLGIHOFAJTGAA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 367.84, ALogP 4.55, HBA 4, HBD 2, PSA 77.24, QED 0.71
Compound (SMILES): Nc1ccc2oc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nc2c1
InChIKey: HJVNOHKPHOZTQU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 401.26, ALogP 3.13, HBA 5, HBD 1, PSA 75.6, QED 0.67
Compound (SMILES): COc1cc(N2CCCNC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: KUFBKQQDUMDVPE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) cytoplasmic domain expressed in baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 481.94, ALogP 4.5, HBA 7, HBD 4, PSA 120.51, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCn3cccc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RSFJVKATKJZRAY-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.38, ALogP 0.97, HBA 7, HBD 1, PSA 93.22, QED 0.57
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)cc2-3)[nH]1)C(C)C
InChIKey: YZWAQZATDGYOFV-IZVAWUQISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 790.92, ALogP 6.75, HBA 9, HBD 4, PSA 183.87, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cc(Cl)ccn2)cc1
InChIKey: YLUSSNLTOSOWHP-IBGZPJMESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.04, ALogP 1.54, HBA 6, HBD 4, PSA 146.36, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1-c1ccccc1
InChIKey: ZTFTYDPCJSMLJQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 407.54, ALogP 3.11, HBA 6, HBD 1, PSA 94.3, QED 0.7
Compound (SMILES): OC1CC(NCCCCc2ccccc2)CCc2ccccc21
InChIKey: DATRPKNWOXENRL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.45, ALogP 4.04, HBA 2, HBD 2, PSA 32.26, QED 0.62
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cnc(N6CCOCC6)nc5)CC4)cc3n2)cc1Cl
InChIKey: HASLAUZPSBOSSA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 536.04, ALogP 3.63, HBA 10, HBD 0, PSA 80.49, QED 0.37
Compound (SMILES): O=C1CCC(/C=C/c2cccnc2)=NN1
InChIKey: HDYDKRBRUUPOGL-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 201.23, ALogP 1.36, HBA 3, HBD 1, PSA 54.35, QED 0.79
Compound (SMILES): COc1ccccc1-n1cc(-c2ccccc2Sc2ccc(C(=O)O)cc2)nn1
InChIKey: BCJBLDHFDUJNBP-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.46, ALogP 4.79, HBA 6, HBD 1, PSA 77.24, QED 0.5
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1.O=C(O)C(F)(F)F
InChIKey: IMZFJUZJDHJADS-KQGICBIGSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 515.4, ALogP 3.96, HBA 5, HBD 4, PSA 119.22, QED 0.32
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: AARRBZMVLKEGIR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.58, ALogP 4.06, HBA 6, HBD 1, PSA 87.54, QED 0.49
Compound (SMILES): NC(=O)c1cnc2c(Cl)cc(-c3cccnc3)cc2c1NC1CCOCC1
InChIKey: QDVUQPDAAVQTTI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.85, ALogP 3.64, HBA 5, HBD 2, PSA 90.13, QED 0.72
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)C1CCNCC1.O=C(O)C(F)(F)F
InChIKey: XUDVOAQHZMROBY-MOFJMITQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 743.81, ALogP 2.7, HBA 11, HBD 6, PSA 242.91, QED 0.04
Compound (SMILES): CC(=O)OCC(C)(OC(C)=O)[C@H]1CC2=C(OC(C)=O)c3c(cc(-c4cccnc4)oc3=O)O[C@]2(C)[C@@H](OC(=O)c2ccc(C#N)cc2)C1
InChIKey: XBWYAYSEKPBHJX-AAFBLAIWSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 in human HepG2 cells using NBD22-labeled sterol as substrate incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 656.64, ALogP 4.52, HBA 13, HBD 0, PSA 181.32, QED 0.24
Compound (SMILES): Cn1cc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCO)C2)c2ccccc21
InChIKey: MADLZLNHGGOSPB-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 493.61, ALogP 4.01, HBA 6, HBD 2, PSA 75.32, QED 0.36
Compound (SMILES): Cc1cc(F)cc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)c1
InChIKey: YZDMQRNGIDAMFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669-1210 AA) expressed in baculovirus using FAM-labelled peptide as substrate pre-incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 406.25, ALogP 5.62, HBA 4, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccco1
InChIKey: VQRARDATQWRHGF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of N-terminal His-tagged TDP1 (unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-6-FAM-AGGATCTAAAAGACTT-3BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 222.22, ALogP 0.19, HBA 4, HBD 2, PSA 71.34, QED 0.4
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)NC1CNC(=O)CNC1=O
InChIKey: NZOCNDGKYVHMBA-AJBWBTPSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1619.87
Compound (SMILES): c1cc(Nc2ccn3ncc(-c4ccc5c(c4)OCO5)c3n2)ccn1
InChIKey: YOGBDWHTWIVNTN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 331.34, ALogP 3.26, HBA 7, HBD 1, PSA 73.57, QED 0.62
Compound (SMILES): O=C(Nc1cccc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: JRYNVBKKSAGWOO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 613.73, ALogP 6.2, HBA 8, HBD 3, PSA 129.96, QED 0.2
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC)c(OC)nc2OC)c2cc3cc(Br)ccc3nc2OC)cc(OC)n1
InChIKey: QFVACMXSSGTRNB-JTSJOTPCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 657.56, ALogP 4.81, HBA 11, HBD 1, PSA 117.52, QED 0.21
Compound (SMILES): CCN(C(=O)N1CC(c2ccccc2)C1)[C@@H]1CCN(C#N)C1
InChIKey: XRXRXCMBMXKYDR-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.39, ALogP 2.08, HBA 3, HBD 0, PSA 50.58, QED 0.8
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: QJLUBHPOTNSEFP-CGVSSQDFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -80 mV holding potential preincubated for 5 mins followed by Ach stimulation by two electrode voltage-clamp assay
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1431.63
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: SDBQXKSOBHSCQS-GBPUNEFJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1815.08
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2[nH]ncc2c(=O)[nH]1
InChIKey: JTSRUHITDLKOCL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.35, ALogP 1.55, HBA 6, HBD 2, PSA 112.56, QED 0.68
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CNC[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: SUBXCWDYLSRTGQ-RACQIIAJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 523.63, ALogP 3.16, HBA 9, HBD 1, PSA 117.23, QED 0.42
Compound (SMILES): O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](OCCNS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MUNLCSDKNIACRD-CMVIZHHYSA-H
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) using biotin-heparan sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 959.84, ALogP -9.61, HBA 24, HBD 14, PSA 520.23, QED 0.04
Compound (SMILES): CCCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21
InChIKey: ULKTZRNXNTWCEU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat brain membranes after 120 mins in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 480.63, ALogP 4.94, HBA 6, HBD 0, PSA 50.48, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)N2CCOCC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: XOWBEWRUVAPKFL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.54, ALogP 0.85, HBA 7, HBD 1, PSA 113.42, QED 0.72
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(Cl)cc1
InChIKey: SKWPOLGMCGTPBM-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.81, ALogP 4.52, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2cccc(Br)c2)n2cncc2c1=O
InChIKey: UJOLFTXACXASDH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 489.35, ALogP 3.63, HBA 7, HBD 1, PSA 94.7, QED 0.46
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIKey: JFOPCMLQDWPJEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.52, ALogP 4.68, HBA 8, HBD 2, PSA 85.37, QED 0.59
Compound (SMILES): COc1ccccc1-c1nc2ccncc2s1
InChIKey: WWZRSJNLDVHPPM-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.3, ALogP 3.37, HBA 4, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): Nc1ncnc2c1c(SCC1CC1(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: ATXGUCPEUZDXGD-RNCGBASLSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.46, ALogP -0.03, HBA 11, HBD 3, PSA 168.47, QED 0.47
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(Nc4cccc(-c5ccccc5)c4)ncn3)c2)cc1
InChIKey: LNAREMFAESIWFA-OVCLIPMQSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 583.7, ALogP 6.94, HBA 7, HBD 4, PSA 111.28, QED 0.12
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CC1CCCCC1
InChIKey: JTXHBRZYGVWQRZ-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 356.46, ALogP 5.17, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): COc1cc2[nH]c(-c3cn4c(n3)C(c3ccccc3Cl)OCC4)cc2cc1C#N
InChIKey: JPZWHWHOBQTYGJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloid beta 42 production incubated overnight by sandwich immunoassay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.86, ALogP 4.68, HBA 5, HBD 1, PSA 75.86, QED 0.54
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccc(O)cc2)=N/OC2CCCCO2)s1
InChIKey: XSVGNRBBSBDVQQ-CIAFOILYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.49, ALogP 0.97, HBA 10, HBD 3, PSA 166.09, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: AOWMPTIHOFAYOZ-FKQUAWHESA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4430.91
Compound (SMILES): N#Cc1ccc(-c2cnc(N)c(-c3cc4c(cn3)C(=O)NCC4)n2)cc1
InChIKey: WJGDGHIJXQMNAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 342.36, ALogP 1.95, HBA 6, HBD 2, PSA 117.58, QED 0.73
Compound (SMILES): N#Cc1cc(N2CC[C@@H](Oc3ccc(OCC4CC4)nc3)C2=O)cnc1N1CC(O)C1
InChIKey: OTBCPISSYHSVIX-LJQANCHMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 421.46, ALogP 1.5, HBA 8, HBD 1, PSA 111.81, QED 0.72
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4n3)cc2[nH]1)C(C)C
InChIKey: LHVWKQKTRWWRCS-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 778.91, ALogP 6.4, HBA 9, HBD 5, PSA 199.56, QED 0.1
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1OC
InChIKey: AMKBXAPFYLTHRU-XDHOZWIPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.38, ALogP 2.53, HBA 5, HBD 1, PSA 63.16, QED 0.65
Compound (SMILES): COc1ccc2c(-c3ccc(OC)nc3)c(CO)n(Cc3ccccc3Cl)c2c1
InChIKey: RCHVVTVYZZBVCR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 408.89, ALogP 4.91, HBA 5, HBD 1, PSA 56.51, QED 0.49
Compound (SMILES): COc1c(C(=O)CCC2CCN(CC3CCCCC3)CC2)cc(Cl)c2[nH]ccc12
InChIKey: DUUYHLUSDHATNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 416.99, ALogP 6.09, HBA 3, HBD 1, PSA 45.33, QED 0.56
Compound (SMILES): NCc1cc2ccc(Br)cc2s1
InChIKey: LFZULRRWARPPKY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 242.14, ALogP 3.12, HBA 2, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): CC(C)Oc1cc(F)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: RNGKKKVQPWMBOG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 370.38, ALogP 2.38, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc3c(c2)c(=O)c(C(N)=O)cn3CC)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIKey: DCUQYFZGHNRDNA-KPFKIEDDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in metabolite formation using midazolam as substrate incubated for 10 mins in presence of NADPH by HPLC based mass spectrometric method
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 899.02, ALogP 4.29, HBA 16, HBD 2, PSA 216.74, QED 0.12
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnc(OC)c(OC)c4)ccc3s1)CCNC2
InChIKey: ACMDAULKJTWOJG-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 553.71, ALogP 4.31, HBA 10, HBD 3, PSA 106.63, QED 0.24
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: LUQTZPYGFMOIAO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 500.37, ALogP 3.8, HBA 6, HBD 2, PSA 126.61, QED 0.35
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)c(C(F)(F)F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: NPMKYCVVSZSWHH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 590.36
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3cccc(Cl)c3)nc(C#Cc3ccc(Cl)s3)nc21
InChIKey: HPAHZCBKRSEDHH-ZVGWPWKESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 526.45, ALogP 4.16, HBA 8, HBD 3, PSA 96.09, QED 0.34
Compound (SMILES): Cn1cc(NC(=O)c2cccc(N3CCNCC3)n2)c(C(N)=O)n1
InChIKey: FTCJIDMJVYLNAE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 3452 nM (pChEMBL 5.460000038146973)
Descriptors: MW 329.36, ALogP -0.42, HBA 7, HBD 3, PSA 118.17, QED 0.7
Compound (SMILES): CC(=O)N[C@H]1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: RRRSFZOOLHWZKD-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 454.56, ALogP 1.28, HBA 10, HBD 2, PSA 122.39, QED 0.59
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1cnc(Nc2ccccc2)cn1
InChIKey: RXFXVQNNZNLCHJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of human recombinant HDAC3/GST-tagged NCOR1 DAD (397 to 503 residues) expressed in baculovirus expression system using Fluor de Lys as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 323.33, ALogP 3.19, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)nc2cc1O
InChIKey: HLCTXDGPRCMXBV-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of recombinant human DNMT1 using biotinylated DNA duplex as substrate measured after 2 hrs in presence of Adomet/[methyl-3H]Adomet by topcount method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.67, ALogP 4.75, HBA 8, HBD 2, PSA 76.99, QED 0.36
Compound (SMILES): Cn1cc(COCc2ccnc(NC(=O)Nc3cccc4c3C3CCCCN3C4=O)c2)nn1
InChIKey: CXLWAPHHTVIISB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.5, ALogP 3.25, HBA 7, HBD 2, PSA 114.27, QED 0.6
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: SADMDVJVSZEYAB-AVSDHJAHSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 555.59, ALogP 1.59, HBA 10, HBD 4, PSA 169.66, QED 0.22
Compound (SMILES): COc1nccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)n1
InChIKey: BHKRQXCACVFJOS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.46, ALogP 3.94, HBA 7, HBD 1, PSA 100.37, QED 0.59
Compound (SMILES): COc1ccc(CNc2ccc(C(=O)c3c(-c4ccc(OC)cc4)oc4ccccc34)cc2)cc1
InChIKey: MGMZIRMICCMJPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.53, ALogP 6.96, HBA 5, HBD 1, PSA 60.7, QED 0.25
Compound (SMILES): CCOc1ccccc1N1CCN(CN2C(=O)c3c(c(C)n(-c4ccccc4)c3C)C2=O)CC1
InChIKey: SEZMUHRGPNOBDH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 458.56, ALogP 3.87, HBA 6, HBD 0, PSA 58.02, QED 0.53
Compound (SMILES): Cc1cc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)ccn1
InChIKey: FHRXPDHIUFVHFK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of kinase tracer 236 binding to recombinant full length GST-tagged human ITK cytoplasmic domain expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 478.56, ALogP 5.7, HBA 7, HBD 2, PSA 88.19, QED 0.32
Compound (SMILES): O=C1CCN(C(=O)CC2Cc3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N2S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: QDDIBFIAICFSST-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 626.57, ALogP 5.81, HBA 5, HBD 0, PSA 83.99, QED 0.31
Compound (SMILES): Cc1c(C(=O)N2C3CCCC2CN(Cc2ccccc2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KPYPMDKBHOXLFH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 457.54, ALogP 2.4, HBA 7, HBD 1, PSA 91.53, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)NCC(=O)N[C@@H](CSCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OMJWWKSVZDCPRM-XFINMAAGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at recombinant human Gi/Go-coupled OTR expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins in presence of 10% FBS by pathhunter assay
Measurement: EC50 = 192.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1725.11
Compound (SMILES): N#CCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)c[nH]1
InChIKey: FETUXFYRXMNJON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.13, ALogP 3.24, HBA 3, HBD 2, PSA 81.57, QED 0.91
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4nccn4c3)nc3ccc(Br)cn23)cc1
InChIKey: ALCWUZVXBILNOR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 70290 nM (pChEMBL 4.150000095367432)
Descriptors: MW 434.3, ALogP 5.16, HBA 6, HBD 1, PSA 55.86, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1cccc(F)c1
InChIKey: ZLXAZQJEBYTDCD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 248.3, ALogP 3.13, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): CC(C)(C)C#Cc1cc(N(CC(=O)N2CCCCC2)C(=O)[C@H]2CC[C@H](C)CC2)c(C(=O)O)s1
InChIKey: XXSHRTPBFXBXEX-WGSAOQKQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days by luciferase reporter gene assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 472.65, ALogP 5.02, HBA 4, HBD 1, PSA 77.92, QED 0.61
Compound (SMILES): O=C(Cc1ccc(F)cc1)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIKey: AKKYJAHUZDYBJW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.37, ALogP 3.82, HBA 3, HBD 3, PSA 78.43, QED 0.24
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2nc(CN)sc2c1
InChIKey: RTDUKDKIVTYKOC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 463.57, ALogP 5.4, HBA 6, HBD 2, PSA 89.07, QED 0.37
Compound (SMILES): CCOC(=O)C(F)(F)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1
InChIKey: UUIZLXQQNFALQX-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 507.54, ALogP 4.27, HBA 6, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cccc(O)c2O)cc1OC
InChIKey: ZWPUVOMYHUKOKH-RQZCQDPDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry
Measurement: IC50 = 20630 nM (pChEMBL 4.690000057220459)
Descriptors: MW 316.31, ALogP 1.88, HBA 6, HBD 3, PSA 100.38, QED 0.44
Compound (SMILES): Cc1ccc(-c2cccc(CNc3ccc(OCC(=O)O)c(F)c3)c2)c(Cl)c1
InChIKey: JGSLXNNKFXRBMG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 399.85, ALogP 5.53, HBA 3, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCCN[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIKey: WFFBTFHSKOGAMK-LAZUIJJGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1941.83
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4ncccc4Cl)CC3)cc2N1
InChIKey: OTYSAGAPEBXNOR-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 386.84, ALogP 2.92, HBA 5, HBD 2, PSA 83.56, QED 0.85
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)nc2n(C)c1=O
InChIKey: HNMAAFCTPZTDQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 543.05, ALogP 2.66, HBA 8, HBD 1, PSA 113.3, QED 0.4
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccccn1
InChIKey: LVYURVZCXFWMGP-VKAVYKQESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been described by Patricelli et al. (Biochemistry. 1998, 37(43), 15177-87). The transmembrane domain-deleted Fatty Acid Amide Hydrolase (FAAH) genes were cloned into pET15b (Novagen, #69661) (human FAAH)/pET 28a (Novagen, #69864-3) (rat FAAH gene) plasmids and expressed in E coli BL21 DE3. Chaperone protein groEL-groES in pGRO7 plasmid (Takara Bio Inc, Japan) was co-expressed with Fatty Acid Amide Hydrolase (FAAH) to improve solubility of the protein expressed in E coli. The protein was expressed and enriched as described in Mileni et al. (Proc Natl Acad Sci USA. 2008, 105(35),12820-4). Briefly, the bacterial cultures in Luria Broth (2 L) were induced with arabinose (2 mM) and Isopropyl (β-D-1-thiogalactopyranoside, IPTG (1 mM), for 20 h at room temperature. The cultures were centrifuged at 1200×g for 10 min and the cell pellet was resuspended in 100 mL buffer containing of 20 mM NaPi (pH 7.4), 100 mM NaCl, Benzonase (500u), Aprotinin (1 μg/mL) and Leupeptin (1 μg/mL). Cells were lyzed by sonication (Amp 20%, Pulse 15 s×15, on ice) and the cell debris removed by centrifugation at 5000×g for 20 min. The supernatant was enriched via ultracentrifugation at 100,000×g for 1 h and the cell pellet was resuspended in 16 mL buffer containing 20 mM NaPi (pH 7.8), 500 mM NaCl, 1% Triton X-100. The resuspended cell extract was subjected to ultra-centrifugation at 100,000×g for 1 h and the enriched supernatant was used in the in vitro assay. All protein extraction steps were carried out on ice or at 4° C.
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 453.46, ALogP 6.04, HBA 4, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)c1ccc(C#N)cc1)C2
InChIKey: LSDGLVLQKFWODR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 520.59, ALogP 4.7, HBA 8, HBD 1, PSA 107.52, QED 0.4
Compound (SMILES): O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIKey: QGQPYTHJRDGLHZ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 391.25, ALogP 5.32, HBA 4, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CC(F)(F)c2ccccc2)CC1
InChIKey: ZKVYPKCSWWJJAH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 7.4 measured after 15 mins by Glo-Sensor assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 372.46, ALogP 4.69, HBA 2, HBD 0, PSA 23.55, QED 0.73