lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1CCCNC1)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1F
InChIKey: MWIIJABSEUUWSO-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 503.56, ALogP 5.39, HBA 6, HBD 3, PSA 95.59, QED 0.34
Compound (SMILES): Cc1cc(-c2cc3ccccc3o2)c2ncn(C)c(=O)c2c1
InChIKey: PWURDGAAGUDATN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 290.32, ALogP 3.66, HBA 4, HBD 0, PSA 48.03, QED 0.54
Compound (SMILES): COc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OCC(C)C)c(C)c4OC)cc3s2)cc1
InChIKey: FAZIBSCPGQPTMG-FQEVSTJZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 593.77, ALogP 6.88, HBA 8, HBD 2, PSA 98.78, QED 0.17
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CN5CC(C(=O)O)C5)c(OC)c4)c3C)c2C)ccc1CN1CC(C(=O)O)C1
InChIKey: GGYAWQLTANAFTB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 620.75, ALogP 6.35, HBA 6, HBD 2, PSA 99.54, QED 0.2
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)cn2)cc(Cl)n1
InChIKey: LFUJDODKDQAKJC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 468.87, ALogP 4.58, HBA 6, HBD 2, PSA 93.96, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NC3CCCCC3)ncc2Cl)c1
InChIKey: DLNHNOUISPOGPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 2625 nM (pChEMBL 5.579999923706055)
Descriptors: MW 370.81, ALogP 5.64, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): CCc1ccc(NC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)cc1
InChIKey: REFUMUFBSPDROU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 395.29, ALogP 4.56, HBA 3, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CC(C(N)=O)Oc2ccccc21
InChIKey: QRTLXSCXPUSTJW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 256.28, ALogP -0.3, HBA 4, HBD 1, PSA 89.7, QED 0.79
Compound (SMILES): CC(C)=CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2ccccc21
InChIKey: VITXGXZEHOFSNS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.48, ALogP 3.06, HBA 4, HBD 0, PSA 41.37, QED 0.78
Compound (SMILES): CCOc1cc(F)cnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CNCC[C@@H]3F)cn2)c1.O=CO
InChIKey: JVSWAPBXPQPQJU-APTPAJQOSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of DGAT2 in human hepatocytes using [14C]-glycerol as substrate preincubated for 15 mins followed by substrate addition and measured after 3 hrs by thin layer chromatography
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 456.45, ALogP 2.69, HBA 8, HBD 2, PSA 111.15, QED 0.56
Compound (SMILES): COc1cc(-c2ccc(Cl)nc2Cl)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: YPCKDPBYXAHUHZ-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465.3, ALogP 4.42, HBA 6, HBD 2, PSA 104.11, QED 0.43
Compound (SMILES): COc1cccc(C)c1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: DZDZUXWYFVZEMX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 505.04, ALogP 6.75, HBA 6, HBD 0, PSA 61.19, QED 0.31
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1ccccc1I
InChIKey: PVINQOFPXCMDQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 481.34, ALogP 5.49, HBA 2, HBD 3, PSA 56.92, QED 0.32
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)NCc3ccc4c(ccn4C)c3)CC2)cc1
InChIKey: ULKURASWAASSKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 376.5, ALogP 3.51, HBA 3, HBD 1, PSA 40.51, QED 0.76
Compound (SMILES): c1cnn2ncc(-c3ccnc(N4CCC45COC5)n3)c2c1
InChIKey: GWYVJHVSKVKURZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 294.32, ALogP 1.17, HBA 7, HBD 0, PSA 68.44, QED 0.71
Compound (SMILES): CCOP(=O)(/C=C/[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CN1C(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: SOIXVDMTFRVKPR-CGZWQLOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 896.03, ALogP 8.16, HBA 12, HBD 2, PSA 169.42, QED 0.12
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2ccc(F)cc2[nH]1
InChIKey: JHJGTUFMIQYMFH-HNNXBMFYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 468.22, ALogP 3.04, HBA 3, HBD 4, PSA 102.42, QED 0.43
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCOC
InChIKey: GXINQMHKONDKED-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.32, ALogP 4.19, HBA 7, HBD 1, PSA 74.73, QED 0.47
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccnc3)cc2)c(C(N)=O)n1N
InChIKey: OJDYRGQLQDRFHN-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 2.25, HBA 7, HBD 3, PSA 149.23, QED 0.38
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CNCCNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIKey: ICTMWXFVTKPBCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 550.68, ALogP 4.09, HBA 8, HBD 2, PSA 101.9, QED 0.24
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(O)cc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: FDPULETYNXSHAQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 491.99, ALogP 5.08, HBA 6, HBD 2, PSA 105.83, QED 0.43
Compound (SMILES): CC(C)N1CCC(Nc2nc(NC3CC3)nc3ccccc23)CC1
InChIKey: IWQXAYYNHBLKLV-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 using HA-tagged GTP-preloaded NRAS as substrate incubated for 0-40 mins and measured by ADP-Glo assay
Measurement: IC50 = 79.04 nM (pChEMBL 7.099999904632568)
Descriptors: MW 325.46, ALogP 3.49, HBA 5, HBD 2, PSA 53.08, QED 0.88
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1ccccc1
InChIKey: YOQXSWBHQDKMDY-CONSDPRKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 478.64, ALogP 5.09, HBA 3, HBD 3, PSA 61.36, QED 0.27
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc3ccccc3[nH]2)CC1
InChIKey: UZRDJSUCQHYBFN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 482.52, ALogP 3.49, HBA 5, HBD 2, PSA 97.98, QED 0.41
Compound (SMILES): C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC/C=C(\C)CC[C@H](O)C(C)(C)O
InChIKey: WZJNPSYHERZTNW-OBAQSYOKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.52, ALogP 4.35, HBA 5, HBD 4, PSA 97.99, QED 0.35
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1ccc(Br)cc1
InChIKey: OHJSWFDQAUGCDZ-TZIWHRDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.36, ALogP 3.79, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCC(C)CC4)c(F)cc3[N+](=O)[O-])CC2)cc1
InChIKey: VLQLXOJYAVLMSA-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 476.57, ALogP 3.79, HBA 6, HBD 0, PSA 87, QED 0.48
Compound (SMILES): CCN(C(=O)C(C)C)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: WCDBUUFXCXQYLW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 558.72, ALogP 4.74, HBA 5, HBD 2, PSA 94.74, QED 0.4
Compound (SMILES): CCC[C@@H]1CN([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C(=N)N1CC1CCC(C(C)(C)C)CC1
InChIKey: KUPIOMJYPPYIIT-DZGSVNIASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 612.01, ALogP 7.58, HBA 3, HBD 3, PSA 72.69, QED 0.21
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)NC(CCc3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: UMEUMVBCOPISGQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 429.48, ALogP 3.39, HBA 4, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): COc1cc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)ccc1F
InChIKey: WOBXAZNDRLPZSA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 377.42, ALogP 3.61, HBA 4, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: ZVNIAPHCOMMUCZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 428.32, ALogP 3.28, HBA 5, HBD 0, PSA 89.75, QED 0.32
Compound (SMILES): O=C(Nc1nccc2c1[nH]c1cc(-c3ccccc3)ccc12)C1CC1
InChIKey: MDBKJRPFUSUPDA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 327.39, ALogP 4.73, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccnn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: UVXCGYVEUGYYNC-JBACZVJFSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(CO[C@]3(C)C[C@H](N=C=S)C3)c(F)c2)cc1F
InChIKey: OOWYRANEASHVCG-MOBUCQHHSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 375.44, ALogP 5.18, HBA 4, HBD 0, PSA 30.82, QED 0.51
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1C#N
InChIKey: RIPMADSTXJPNME-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 337.17, ALogP 3.11, HBA 5, HBD 3, PSA 102.73, QED 0.59
Compound (SMILES): C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC/C=C(\C)CCC(=O)C(C)(C)O
InChIKey: KAXJWWFDLSCOIJ-CBMFITSNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.5, ALogP 4.55, HBA 5, HBD 3, PSA 94.83, QED 0.4
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1
InChIKey: KIXRDOLMJGXBHH-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 428.58, ALogP 5.16, HBA 4, HBD 2, PSA 71.25, QED 0.6
Compound (SMILES): O=C(N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)c1ccccc1
InChIKey: KPJPWONRDUJJFO-FKSKYRLFSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 417.47, ALogP 3.11, HBA 6, HBD 2, PSA 83.92, QED 0.66
Compound (SMILES): CC(C)=CCC1=C(O)c2ccccc2/C(=N/NC(=O)c2ccncc2)C1=O
InChIKey: NNUJMVZSNLUISR-NKFKGCMQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by fluorimetric analysis relative to control
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 361.4, ALogP 3.42, HBA 5, HBD 2, PSA 91.65, QED 0.64
Compound (SMILES): COc1cc2[nH]ncc2cc1Br
InChIKey: WTPPKDNNECOBGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 227000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 227.06, ALogP 2.33, HBA 2, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(CN2C=Nc3cc(NCCN4CCCC4)ccc3C2O)CC1
InChIKey: ACTVSSBKQMEALS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 catalytic domain (unknown origin) using UbA10 as substrate incubated with substrate for 75 mins followed by compound addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 505.66, ALogP 3.15, HBA 7, HBD 3, PSA 91.64, QED 0.49
Compound (SMILES): CC(C)[C@@](C)(N)C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: OXUDUCHMUXQNHF-YAMSLAJTSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 329.21
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: YIXJIOOQSSSYGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.37, ALogP 4.89, HBA 5, HBD 3, PSA 105.24, QED 0.53
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C5CNC5)c4)c(=O)n3c2)c1
InChIKey: FXYCHYSEYZGMKA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 503.61, ALogP 2.86, HBA 10, HBD 2, PSA 97.95, QED 0.34
Compound (SMILES): Cc1cn(-c2ccccc2OCc2ccccc2)nn1
InChIKey: FKXYLQIDJSFWNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 265.32, ALogP 3.15, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCOCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: ISZJFLIDMRJLNB-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 580.1, ALogP 5.41, HBA 6, HBD 3, PSA 99.93, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2nc3ccc(NC(=O)NCc4ccncc4)cn3n2)CC1
InChIKey: KYZDOXDTUBLIBA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT assessed as increase in NMN production by fluorescence based analysis
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.53, ALogP 3.56, HBA 7, HBD 2, PSA 113.75, QED 0.63
Compound (SMILES): O=C1Oc2ccccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: KOYHUMIKYZIGGL-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 432.42, ALogP 3.33, HBA 8, HBD 1, PSA 93.88, QED 0.53
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Cl)c(C(=O)OC)c2)c1=O
InChIKey: PLAVPNGGDHKMCL-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 444.92, ALogP 1.45, HBA 8, HBD 1, PSA 99.56, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GNXVMXZNAYSFPF-MRUXQIIPSA-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 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1621.91
Compound (SMILES): C[C@]1(C(O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)c2cccc(=O)[nH]2)CO1
InChIKey: WPKBTFXXDYIAOB-QZOPPTLMSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 157.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.45, ALogP -0.66, HBA 6, HBD 5, PSA 144.05, QED 0.34
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)N1
InChIKey: WXOVFYCGMDKLOO-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 2469 nM (pChEMBL 5.610000133514404)
Descriptors: MW 384.36, ALogP 1.34, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): Clc1cc(Cl)cc(CO[C@H]2CCCN(Cc3ncc[nH]3)[C@H]2c2ccccc2)c1
InChIKey: JJOUUOIKXGQEOY-UNMCSNQZSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of full length PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 120 mins followed by addition of ADP-Glo max reagent incubated for 40 mins
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 416.35, ALogP 5.64, HBA 3, HBD 1, PSA 41.15, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1/C(=N/NC(=S)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: KPEKTDDWHZOTON-JXZOILRNSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Competitive inhibition of N-terminal His-tagged human OGA using pNP-GlcNAc as chromogenic substrate assessed as inhibition constant by measuring liberation of nitrophenol preincubated with enzyme followed by substrate addition by Dixon plot analysis
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 368.42, ALogP -1.1, HBA 7, HBD 6, PSA 135.44, QED 0.29
Compound (SMILES): COc1c(O)c(O)c(C(=O)O)c(C)c1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: QMJDNXAGYSATCV-IUBLYSDUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced aggregation amyloid beta (1 to 40) (unknown origin) incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 402.53, ALogP 6.07, HBA 4, HBD 3, PSA 86.99, QED 0.33
Compound (SMILES): Fc1cc(F)c2[nH]cc(-c3ccc4ccccc4n3)c2c1
InChIKey: RHDZQWLYYDUZBO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 280.28, ALogP 4.66, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2cc(N3CCCCC[C@@H]3Cc3ccccc3)[nH]c(=O)c2)CCO1
InChIKey: FQPNWCRJDKXNCJ-UYAOXDASSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 381.52, ALogP 3.59, HBA 4, HBD 1, PSA 48.57, QED 0.88
Compound (SMILES): COc1ccccc1CNC(=O)CSc1c[nH]c2c(-c3ccccc3)cccc12
InChIKey: BJJVJYHBCURDRW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected nsp12
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 402.52, ALogP 5.25, HBA 3, HBD 2, PSA 54.12, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIKey: BOPVWFFDSBZXNO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 15030 nM (pChEMBL 4.820000171661377)
Descriptors: MW 403.47, ALogP 3.74, HBA 7, HBD 2, PSA 92.93, QED 0.29
Compound (SMILES): O=C(NCC1(c2ccccc2)CC1)Nc1ccc(Cl)cc1
InChIKey: ZUAHPSDPZCQQER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.79, ALogP 4.19, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): Cc1cc(C)cc(OCc2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1
InChIKey: ZDQHFPUNJBKNAA-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 415.58, ALogP 5.49, HBA 4, HBD 1, PSA 51.38, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@H]3C[C@@H](N=C=S)C3)on2)cc1
InChIKey: MLBCXBQODVOSFN-TXEJJXNPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of Test Compounds NAAA Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid, was developed. For three point concentration inhibition assays with hNAAA the following procedure was used. Purified activated NAAA (final concentration of 0.25 μg/mL) was incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples were allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction was allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity was calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 329.38, ALogP 2.71, HBA 6, HBD 1, PSA 76.72, QED 0.67
Compound (SMILES): CC(C)C1CCCNC1C(=O)Nc1ccc(-c2ccncc2)cc1
InChIKey: AGEDGWROTGYFDG-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 323.44, ALogP 3.71, HBA 3, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: IWPWWXIQUKKIMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase L100I mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 438.44, ALogP 5.96, HBA 6, HBD 2, PSA 97.42, QED 0.4
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CCNC4=O)C3)ccc21
InChIKey: FQBRACYEYPPCTD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 386.46, ALogP 2.83, HBA 5, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): CC(C)C1OC(=O)N(C2CCC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: SBIVKMHKMKLGEE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.39, ALogP 4.41, HBA 6, HBD 2, PSA 87.58, QED 0.75
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: BVUBLIHUYSRSFE-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.41, ALogP 3.36, HBA 7, HBD 2, PSA 101.38, QED 0.48
Compound (SMILES): O=C1CCc2cc(C(=O)CCCN3CCN(c4ccccn4)CC3)ccc2N1
InChIKey: NFCAJYXEMNIWPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 2.75, HBA 5, HBD 1, PSA 65.54, QED 0.78
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3)cc2F)c1
InChIKey: NWTGPWOSGYTZMT-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 454.43, ALogP 5.41, HBA 4, HBD 2, PSA 72.94, QED 0.4
Compound (SMILES): N#CCCn1cc(-n2c(-c3ccccc3Cl)cc3cnc4[nH]ccc4c32)cn1
InChIKey: NRXMSDLMTFQKTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.85, ALogP 4.94, HBA 5, HBD 1, PSA 75.22, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCn3cc(CN4CC[C@@]56C=C[C@H](O)C[C@@H]5Oc5c(OC)ccc(c56)C4)nn3)c2c1
InChIKey: GHNRWPLXCBXYEM-HFYPTWNKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 626.76, ALogP 4.03, HBA 9, HBD 3, PSA 126.76, QED 0.16
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: NKPMZIRBMWWISL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 544.54, ALogP 3.9, HBA 9, HBD 2, PSA 137.21, QED 0.34
Compound (SMILES): COc1cc(-c2cncn2CCC(=O)NCCc2ccccc2)ccc1OCc1ccccc1
InChIKey: HPAZBVJFTUVKGQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 4.89, HBA 5, HBD 1, PSA 65.38, QED 0.35
Compound (SMILES): CC(C)(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: DLTCRNOSJGYTIQ-DJOQKBOVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): Fc1ccc(C2(Cn3cncn3)COC(c3ccc(-c4ccccc4F)cc3)=N2)cc1
InChIKey: WTXFRMCKLJLVDP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome incubated for 10 mins in the presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 416.43, ALogP 4.6, HBA 5, HBD 0, PSA 52.3, QED 0.48
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](OC(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIKey: XDCXOEWLQRRVOM-FVCCEPFGSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.44, ALogP 2.25, HBA 7, HBD 4, PSA 122.39, QED 0.55
Compound (SMILES): Nc1ccccc1CNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
InChIKey: QCGORKYBJTVDCH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 396.27, ALogP 3.26, HBA 4, HBD 4, PSA 104.45, QED 0.33
Compound (SMILES): CC(=O)NCCNCc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIKey: SFSDZOCTOZPGGG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 420.54, ALogP 3.24, HBA 5, HBD 2, PSA 74.33, QED 0.58
Compound (SMILES): COc1ccc(CN2CCC(c3oc4ccccc4c3C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: VLJHMIMODLBWRT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 59730 nM (pChEMBL 4.21999979019165)
Descriptors: MW 455.55, ALogP 6.06, HBA 5, HBD 0, PSA 51.91, QED 0.32
Compound (SMILES): O/N=C(/Nc1cccc(COc2ccccc2)c1)c1ccc2occc2c1
InChIKey: ZKTNRBYXMAECHT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.4, ALogP 5.26, HBA 4, HBD 2, PSA 66.99, QED 0.22
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNC3CCCCC3)n2)cn1
InChIKey: DCZIJJOKJGMAQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 2265 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.46, ALogP 4.23, HBA 7, HBD 3, PSA 98.55, QED 0.55
Compound (SMILES): COc1cnc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)[n+]([O-])c2)cc1F
InChIKey: OAFOBQKTMJLVLD-XBXGTLAGSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 361.4, ALogP 2.68, HBA 6, HBD 0, PSA 70.65, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H](N=C=S)C3)nc2)cc1
InChIKey: AWOLOHDOGMKLGD-GASCZTMLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of Test Compounds NAAA Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid, was developed. For three point concentration inhibition assays with hNAAA the following procedure was used. Purified activated NAAA (final concentration of 0.25 μg/mL) was incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples were allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction was allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity was calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 339.42, ALogP 3.12, HBA 5, HBD 1, PSA 63.58, QED 0.67
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C(F)F)CC1
InChIKey: CUUVPQDOXLJGRB-ZRGWGRIASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.93, ALogP 6.16, HBA 3, HBD 1, PSA 51.22, QED 0.56
Compound (SMILES): CCc1n[nH]c(CC)c1S(=O)(=O)N1CCC(Oc2cnccn2)CC1
InChIKey: QLSHOCULYCUXAT-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.46, ALogP 1.56, HBA 6, HBD 1, PSA 101.07, QED 0.83
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(c3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIKey: SRVWJMQQFOTYMZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 572.49, ALogP 8.14, HBA 6, HBD 1, PSA 79.46, QED 0.26
Compound (SMILES): CCc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1cnco1
InChIKey: JRVUQAZWFBVHFX-OAHLLOKOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 301.39, ALogP 3.22, HBA 4, HBD 2, PSA 81.15, QED 0.86
Compound (SMILES): CN1CC(C(N)=O)Oc2ccccc21
InChIKey: ANHAAZXHYQZULD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 192.22, ALogP 0.37, HBA 3, HBD 1, PSA 55.56, QED 0.7
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3cccc4ccccc34)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: VQBWKTVFBRXHHI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 526.05, ALogP 6.53, HBA 5, HBD 1, PSA 85.6, QED 0.26
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCCN)C(=O)NCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: JEMMPJLVJMFMAA-SVWSIEHRSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 916.1, ALogP 2.76, HBA 10, HBD 11, PSA 281.91, QED 0.03
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccc(F)cc2)CCP1(=O)O
InChIKey: BPGDVCHLKUNYCG-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.35, ALogP 1.86, HBA 4, HBD 3, PSA 103.86, QED 0.51
Compound (SMILES): Cc1[nH]nc2c1CC[C@H]2NC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2C(F)F)c1
InChIKey: CDVJRAYHGAJKBV-JTTJXQCZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein (unknown origin) using H-Pro-Phe-Arg-AMC as substrate incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 453.5, ALogP 3.17, HBA 6, HBD 2, PSA 91.73, QED 0.6