lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(C4CC4)c3)c2n1)c1cc(F)ccc1F
InChIKey: AGFVCFPJMKZZER-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 380.4, ALogP 4.38, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2nc(-c3ccc4nc(N)sc4c3)nc(N3CCOCC3)n2)CC1
InChIKey: XGDVAQBSNIUMPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.53, ALogP 1.24, HBA 10, HBD 1, PSA 113.6, QED 0.64
Compound (SMILES): O=c1[nH]cc(SCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIKey: BTINPDGDZASLQP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 302.28, ALogP 2.37, HBA 3, HBD 2, PSA 65.72, QED 0.68
Compound (SMILES): COc1nc(C(C)C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: JYHSRMKXBAPFST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PIK3CA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.52, ALogP 2.27, HBA 9, HBD 2, PSA 101.8, QED 0.67
Compound (SMILES): O=C1NC(Nc2ccc(N3CCNCC3)cc2)=N/C1=C\c1ccc2c(c1)OC=CO2
InChIKey: BBEJWIXOAHFCCE-AQTBWJFISA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 403.44, ALogP 2.28, HBA 7, HBD 3, PSA 87.22, QED 0.68
Compound (SMILES): CCc1ccc2c(c1)nc(N1CC3CCC(C1)O3)n2Cc1ccccc1
InChIKey: WKGHUCAPHFXPSU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 4.01, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): [2H][C@](C(=O)N[C@@H](C)c1ccc(F)cc1)(c1cccnc1)N(C(=O)C(C)=O)c1ccc2c(c1)oc1ccccc12
InChIKey: FABLWKKWGOKHDC-REZHCTFOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 509.54, ALogP 5.66, HBA 5, HBD 1, PSA 92.51, QED 0.29
Compound (SMILES): CC#Cc1cc(C)c2nc(CSc3ncccn3)[nH]c(=O)c2c1
InChIKey: GPXOUXWROPRZGO-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal His-tagged human PARP15 catalytic domain expressed in Escherichia coli BL21 (DE3) preincubated with 6-a-NAD+ for 5 to 10 mins followed by enzyme addition and measured after 60 mins using NAD+ as substrate byHRP based chemiluminescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 322.39, ALogP 2.69, HBA 5, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): COCC(=O)N[C@H]1Cc2ccccc2[C@H]1Nc1ncnc2c1nnn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1
InChIKey: UHZSMEDUPPKHQT-KQRABZDBSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 532.58, ALogP -0.41, HBA 12, HBD 4, PSA 196.47, QED 0.28
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@@H]1C/C=C(\C)[C@@H]1CCc2c(O)c(CC3C(=O)C(C(C)=O)=C(O)C(C)(C)C3O)c(O)c(C(=O)CCC)c2O1
InChIKey: PUHUUEYLYYLTGI-DNBQFIKMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease at 1.875 to 50 uM by SPR assay
Measurement: Kd = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 720.9, ALogP 7.5, HBA 9, HBD 5, PSA 178.66, QED 0.09
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c(Cl)c1
InChIKey: GQOBCNOTJYWOJO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.85, ALogP 4.35, HBA 4, HBD 1, PSA 67.63, QED 0.76
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3C)c(C#N)c2)C(=O)C2CCCCC2)c1
InChIKey: ZALKFXMLPCAQHP-NBVRZTHBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 535.69, ALogP 6.9, HBA 5, HBD 0, PSA 73.64, QED 0.23
Compound (SMILES): CCNc1ncc(-c2ccc(Oc3ccnc(-c4ccc(C)nc4)c3)c(C)n2)c(=O)[nH]1
InChIKey: DOWOUVMBSQUOLY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 414.47, ALogP 4.13, HBA 7, HBD 2, PSA 105.68, QED 0.49
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3cccc4ccccc34)cc2c1=O
InChIKey: DMEAOCJJCRVBNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 453.47, ALogP 5.62, HBA 4, HBD 1, PSA 68.53, QED 0.36
Compound (SMILES): COc1ccc(-[n+]2cc3c4c(ccn3c2)c2ccccc2n4CCCc2ccccc2)cc1.[Cl-]
InChIKey: YKHNYRVOLIVRDY-UHFFFAOYSA-M
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.55, ALogP 5.97, HBA 3, HBD 0, PSA 22.45, QED 0.3
Compound (SMILES): COc1cnc(-c2ccc(F)c([C@]3(CF)CC[C@@](C)(C#N)C(N)=N3)c2)cn1
InChIKey: VQSSAERXLSTURK-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 371.39, ALogP 3.14, HBA 6, HBD 1, PSA 97.18, QED 0.89
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O
InChIKey: PCDTUOMYVRLEOV-VKOGCVSHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP-7 (Leu18 to Lys267 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 690.16, ALogP 1.24, HBA 8, HBD 6, PSA 213.86, QED 0.14
Compound (SMILES): COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2c(F)cccc2P(C)(C)=O)n1
InChIKey: PEHAGRZZFMNDTP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 587.08, ALogP 6.33, HBA 8, HBD 2, PSA 82.62, QED 0.31
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cnc(C5CCC5)[nH]4)oc23)c1
InChIKey: JYMKZGYVLHFTMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 580.61, ALogP 6.29, HBA 7, HBD 2, PSA 119.22, QED 0.22
Compound (SMILES): Nc1sc(CCC(=O)NCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: HIILQYRYXOUJFU-YPJCPFORSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 753.8, ALogP 4.33, HBA 13, HBD 6, PSA 197.74, QED 0.07
Compound (SMILES): CCCn1cc(/C=C/c2cccs2)nn1
InChIKey: LUCQLBIYRQJFBS-AATRIKPKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 5 mins followed by substrate addition and measured after 6 mins by Ellman's method
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 219.31, ALogP 2.92, HBA 4, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): COC(=O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: INKCQRGAPBDVIZ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against human CysLT1 expressed in CHO cells assessed as inhibition of LTD4 induced cytosolic Calcium ion mobilization measured after 75 mins by Fluo4 dye based fluorimetric microplate reader assay relative to control
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 293.32, ALogP 3.6, HBA 4, HBD 0, PSA 48.42, QED 0.69
Compound (SMILES): CCN(C(=O)COc1nc(C)c(Cl)c(C)c1C#N)c1cccc(C)c1
InChIKey: KRTCLMZETDOJKC-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.84, ALogP 3.96, HBA 4, HBD 0, PSA 66.22, QED 0.81
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc(C#N)ccc4Cl)ccc3o2)cc1
InChIKey: RJMOMHQUHNNXHP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 401.85, ALogP 5.83, HBA 4, HBD 1, PSA 78.92, QED 0.47
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N1
InChIKey: UGEFECOTMZPOER-KCHLEUMXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.76, ALogP 1.53, HBA 7, HBD 3, PSA 129.31, QED 0.45
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(O)c(Cl)c4)cc3c2n1C1CCN(C)CC1
InChIKey: PXCNPSZXNNMWRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 406.92, ALogP 5.19, HBA 5, HBD 1, PSA 54.18, QED 0.5
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1F
InChIKey: RQTQZIQILCLLDB-IERDGZPVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.37, ALogP 2.37, HBA 11, HBD 8, PSA 197.37, QED 0.2
Compound (SMILES): COc1cc(CCNC2COc3ccccc32)c(OC)cc1C#N
InChIKey: HGVSMNAHTYILSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as beta arrestin-2 recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 324.38, ALogP 2.84, HBA 5, HBD 1, PSA 63.51, QED 0.89
Compound (SMILES): CC(C)(C)C(=O)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]3OC(=O)C(C)(C)C)[C@H]12
InChIKey: ICGWCMMWZBMKKO-VVGUWLOASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 91200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 794.93, ALogP 5.67, HBA 14, HBD 1, PSA 196.49, QED 0.16
Compound (SMILES): CCOc1cc(F)ccc1-c1cnc2sc(N3CCC(C)(N)CC3)nn12
InChIKey: ZBVDXLQZTHSFRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.47, ALogP 3.31, HBA 7, HBD 1, PSA 68.68, QED 0.76
Compound (SMILES): CCOc1cccc(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c1
InChIKey: KAZXLNPTUHILCA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 396.41, ALogP 4.93, HBA 4, HBD 1, PSA 64.99, QED 0.56
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2ccc(F)cc2)cc1
InChIKey: XUDDOZDERLRZIJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 543.06, ALogP 5.06, HBA 4, HBD 1, PSA 75.71, QED 0.32
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5cccc(Cl)c5Cl)CC4)C3)c2cc1OC
InChIKey: MLJDBRWCAOUNJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 502.45, ALogP 4.6, HBA 7, HBD 0, PSA 53.96, QED 0.49
Compound (SMILES): Nc1nnc(NC2CCN(c3ccc(NC(=O)CCc4cn(Cc5ccc(OC(F)(F)F)cc5)nn4)nn3)CC2)s1
InChIKey: LHNYGFIGLPIVBZ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.61, ALogP 3.1, HBA 13, HBD 3, PSA 161.89, QED 0.25
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCN3CCOCC3)c3cc(Cl)ccc32)c(C)c1
InChIKey: VYOACBAGBBAJMW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged V2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant measured after 2 hrs by HTRF assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 575.15, ALogP 6, HBA 5, HBD 2, PSA 73.91, QED 0.32
Compound (SMILES): COc1ccc2c(c1)OCCN2c1cc(-c2cnc(N)nc2)nc(N2CCOCC2)n1
InChIKey: FWKLHCNLHRHFMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 421.46, ALogP 1.89, HBA 10, HBD 1, PSA 111.75, QED 0.67
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CSCC[C@H](N)C(=O)O
InChIKey: MPJIOJZJLGDREW-UKKRHICBSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 374.42, ALogP -1.5, HBA 10, HBD 5, PSA 173.92, QED 0.34
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cnc5[nH]ccc5c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: DIQXSVIGXRCFGM-XXIQNXCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 620.8, ALogP 5.23, HBA 6, HBD 2, PSA 93.8, QED 0.27
Compound (SMILES): N=C(N)NCCCCC(=O)NCCN1CCC(NC(=O)C(=O)Nc2cncc(Cl)c2)CC12CCCCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XGMIAZOURJTQBB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: CD4 mimetic activity at gp120 in HIV-1 KP-5mvcR infected in human TZM-bl cells assessed as inhibition of viral entry by measuring reduction in RLU by single round assay
Measurement: IC50 >= 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 535.09, ALogP 1.73, HBA 6, HBD 6, PSA 165.33, QED 0.11
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(C#Cc4cccc(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: VJWIVXWEDFMUKC-YJJXXQEKSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of human ABCG2-mediated ATPase activity preincubated for 2 mins followed by ATP addition and measured after 20 mins by colorimetric assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 574.56, ALogP 2.64, HBA 8, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): O=C(Cn1cccn1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: KLQQPIJPKQSVNL-AWEZNQCLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 313.12
Compound (SMILES): CN1CCC(Nc2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: IPEZFIUCMKAVMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.35, ALogP 4.24, HBA 6, HBD 3, PSA 103.01, QED 0.35
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCOc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: PURTYFIQUYZYMN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 639.76, ALogP 5.62, HBA 11, HBD 3, PSA 135.89, QED 0.07
Compound (SMILES): CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(-c3cccnc3)c2c1)[C@@H]1CCCC(c2ncnc3[nH]ccc23)C1
InChIKey: XODILVIVLXYGDT-GWQXNCQPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 631.21, ALogP 6.17, HBA 7, HBD 4, PSA 127.93, QED 0.14
Compound (SMILES): Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
InChIKey: RFFWWQHYYPZHSV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 375.41, ALogP 2.47, HBA 4, HBD 3, PSA 115.81, QED 0.76
Compound (SMILES): C[C@]12CC[C@H](NC(=O)c3ccnnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIKey: LFDQERITJWSRCX-HKSHTPPISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor transcriptional activity in human HEK293 cells measured after 24 hrs by Steady-Glo reagent based assay
Measurement: IC50 = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 493.66, ALogP 6.04, HBA 5, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(C)=O)C(=O)O)c1
InChIKey: JKWADKHSHHOHDF-RSXGOPAZSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Inverse agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 602.66, ALogP 3.73, HBA 8, HBD 5, PSA 180.72, QED 0.09
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)C1CC1
InChIKey: KQBIQSVMSPEZDP-FCEUIQTBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.45, ALogP 4.53, HBA 3, HBD 1, PSA 38.05, QED 0.88
Compound (SMILES): Cn1cnc2cc(CN3CCC(OCc4ccc(F)c(F)c4)CC3)ccc21
InChIKey: RNJKVOPEIQLTOA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.43, ALogP 4.03, HBA 4, HBD 0, PSA 30.29, QED 0.68
Compound (SMILES): CCc1c(-c2csc(N3CCN(Cc4cc5n(n4)CCC5)CC3)n2)[nH]c(C)c1C(C)=O
InChIKey: QTSDUYIGCSGKDS-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.6, ALogP 3.68, HBA 7, HBD 1, PSA 70.05, QED 0.59
Compound (SMILES): Cc1nc(C(C)(C)NC(=O)O[C@@H]2CN3CCC2CC3)cs1
InChIKey: JWYXMJSGHDIWPN-GFCCVEGCSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of full length NTMT1 (1 to 222 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using GPKRIA as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by microplate reader method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.44, ALogP 2.51, HBA 5, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): C=CC(=O)N1C[C@@H]2CCOc3c(Cl)c(-c4c(O)cccc4F)c(F)c4ncnc(c34)N2C[C@@H]1C
InChIKey: KYVBBJIEKCCZTM-STQMWFEESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of C-terminal Avi and 6His-tagged human KRAS 2B G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 4 hrs followed by SOS1 addition by HTRF assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 486.91, ALogP 4.31, HBA 6, HBD 1, PSA 78.79, QED 0.54
Compound (SMILES): CCCNNC(=O)c1cnc(NCc2cccc3ccccc23)nc1
InChIKey: SQIDQJUBOPKKJC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 335.41, ALogP 2.89, HBA 5, HBD 3, PSA 78.94, QED 0.46
Compound (SMILES): Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QBIXIVYHPDZLQI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 380.48, ALogP 3.34, HBA 4, HBD 4, PSA 118.42, QED 0.41
Compound (SMILES): O=C(O)c1csc(-c2ccncc2)n1
InChIKey: COOQMBOJAAZEIR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 206.23, ALogP 1.9, HBA 4, HBD 1, PSA 63.08, QED 0.81
Compound (SMILES): NC1CCCN(S(=O)(=O)c2cccc3cnccc23)C1
InChIKey: QFYDIQKQRVDWLJ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 291.38, ALogP 1.35, HBA 4, HBD 1, PSA 76.29, QED 0.91
Compound (SMILES): NC(=O)c1cc[n+](CCCC[n+]2ccc(/C=N/O)c(F)c2)cc1.[Br-].[Br-]
InChIKey: GHRBYITYJDDNOW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of OP compound induced inhibition of recombinant human AChE using ATCh as substrate by Ellman's method
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 318.35, ALogP 0.79, HBA 3, HBD 2, PSA 83.44, QED 0.26
Compound (SMILES): Cc1ccn2nc(Nc3c4c(cc5c3CCC5)CCC4)nc2n1
InChIKey: CCYFZDCVPDJQHB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 305.39, ALogP 3.15, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)N[C@H](CO)Cc4ccccc4)s3)cccc2s1
InChIKey: QCSOSYLYYAHPPY-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 100.7 nM (pChEMBL 7)
Descriptors: MW 436.56, ALogP 4.06, HBA 5, HBD 3, PSA 92.42, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)c2c(O)nn3ccccc23)c(OC(C)C)cc1Oc1ccccc1
InChIKey: XYQYTMVYURVVHQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 417.47, ALogP 5.18, HBA 6, HBD 2, PSA 85.09, QED 0.45
Compound (SMILES): Oc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)cc1
InChIKey: NNBAZKOESMUGEL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of 3H-E2 from ERalpha in human MCF7 incubated for 2 hrs by competition binding assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 367.86, ALogP 5.33, HBA 5, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2c(O)cccc2C(=O)O)cc1
InChIKey: WZYFDADMQHUIES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 369.46, ALogP 5.25, HBA 3, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): c1ccc(-c2nc(Cc3c[nH]c4cnccc34)nnc2-c2cnccn2)cc1
InChIKey: KUHFKQVCAMWDIC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 365.4, ALogP 3.46, HBA 6, HBD 1, PSA 93.13, QED 0.52
Compound (SMILES): CO/C(=C\C1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: ZBWDUCHOUAYVBN-HZHRSRAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 8437 nM (pChEMBL 5.070000171661377)
Descriptors: MW 431.55, ALogP 3.88, HBA 6, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C1CCOCC1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: SCQVHYRSFBBCDG-TUFLPTIASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 494.63, ALogP 0.68, HBA 6, HBD 4, PSA 142.7, QED 0.29
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1F
InChIKey: ZLZVDHOJRKOXLF-AWEZNQCLSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human serum vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 10 mins followed by substrate addition by fluorometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 311.35, ALogP 0.82, HBA 4, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): C=CC(=O)Nc1nn(C(C)c2ccccc2)c(C)c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: WLAGRCJKPUFIOP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 433.51, ALogP 3.16, HBA 5, HBD 3, PSA 108.88, QED 0.5
Compound (SMILES): NC(=O)CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: FJZOKJDRVXPLAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 429.48, ALogP 3.06, HBA 5, HBD 4, PSA 126.21, QED 0.44
Compound (SMILES): O=C(Cc1csc2nc3ccccc3n12)Nc1cccc2ccccc12
InChIKey: YYZPEAOQTDYVEG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 40 mins by intrinsic ATPase activity luminescence assay
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.44, ALogP 4.88, HBA 4, HBD 1, PSA 46.4, QED 0.5
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN)c2n1C
InChIKey: LMAHZOLYKHWKFQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 29830 nM (pChEMBL 4.53000020980835)
Descriptors: MW 399.46, ALogP 1.18, HBA 8, HBD 3, PSA 143.08, QED 0.49
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccccc4O)s3)c(Cl)ccc2s1
InChIKey: JAYFWUPRLPNVHC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 442.95, ALogP 5.02, HBA 5, HBD 3, PSA 92.42, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@H](Oc3ccc4nnc(C(C)C)n4c3)c3ccccc32)cc1
InChIKey: PDQRLXXNHRRHKI-NSOVKSMOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 577.73, ALogP 7.42, HBA 7, HBD 2, PSA 98.37, QED 0.22
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3cccc(F)c3)c2=O)CC1
InChIKey: KMZUTBHXIWDQQV-LMTLIKQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 459.52, ALogP 5.15, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(Cc4ccccc4F)CC3)nc12
InChIKey: BQFAYRBTODBBSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 412.53, ALogP 3.89, HBA 5, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): Cc1ccc(Cl)c(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)c1
InChIKey: LQXVFUSGQJDJJE-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 406.29, ALogP 5.98, HBA 3, HBD 2, PSA 66.4, QED 0.56
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C(C)C)[nH]3)oc12
InChIKey: QHFUFKACISHYKI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 529.61, ALogP 7.09, HBA 6, HBD 2, PSA 93.28, QED 0.24
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccnc(OC)c4)c(C)c3c2)CC1
InChIKey: XQGPWLSDGMPBJU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.52, ALogP 3.95, HBA 4, HBD 2, PSA 53.18, QED 0.68
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc4c(cc3[nH]1)OCO4)n2Cc1ccccc1
InChIKey: DXPLGNDECHMRIY-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.48, ALogP 2.54, HBA 8, HBD 2, PSA 119.82, QED 0.4
Compound (SMILES): Cc1ncc(Cn2cc(CCOC(=O)c3ccc(Cl)cc3)nn2)c(N)n1
InChIKey: AWAHZHBNZAJEJB-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate addition in presence of thiamine pyrophosphate by microplate reader analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 372.82, ALogP 2.06, HBA 8, HBD 1, PSA 108.81, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)[C@@](C)(O)CCC/C=C\C5)cc2)CC1
InChIKey: SQUZBDPEQYFLBF-BWMKHVPASA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 (unknown origin) using LSNLYHQGKFLQTFCGSPLYRRR polypeptide as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 526.65, ALogP 3.42, HBA 10, HBD 2, PSA 104.34, QED 0.39
Compound (SMILES): N#Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: XTRYMXZZZWTQOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.3, ALogP 2.76, HBA 4, HBD 1, PSA 83.09, QED 0.8
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIKey: OULPRIITYRITGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.42, ALogP 0.53, HBA 7, HBD 4, PSA 144.4, QED 0.44
Compound (SMILES): CCCc1nn(C2CCC(F)(F)CC2)c2ccc(C(=O)O)cc12
InChIKey: VZYUSEDTFNUHSK-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to human TEAD1 (209 to 426 residues) expressed in Escherichia coli BL21 Star (DE3) by surface plasmon resonance assay
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 322.36, ALogP 4.44, HBA 3, HBD 1, PSA 55.12, QED 0.91
Compound (SMILES): Cc1cc(-c2ccccc2F)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: IVZUWPRZQZIKRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 411.44, ALogP 5.58, HBA 6, HBD 2, PSA 96.85, QED 0.44
Compound (SMILES): COc1cc(Br)c(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)O
InChIKey: LXXWLMGBGVFHOC-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.33, ALogP 4.25, HBA 4, HBD 2, PSA 92.7, QED 0.72
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(c2ccccc2I)CC3=O)[C@@H](O)C1
InChIKey: NVPGIFLCJMRJOV-FWGPOVQZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 495.31, ALogP 3.19, HBA 6, HBD 3, PSA 90.23, QED 0.56
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(C)ccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: YKJXUNPCVAXNBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 449.6, ALogP 5.02, HBA 6, HBD 1, PSA 67.59, QED 0.39
Compound (SMILES): COc1ccc(-c2c(CN3CCOCC3)nc3scc(C(=O)NN)n23)cc1
InChIKey: ADWBIWIWVFJDMV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR incubated for 40 to 45 mins and measured after 15 mins by Kinase-Glo Max assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 387.47, ALogP 1.51, HBA 8, HBD 2, PSA 94.12, QED 0.39
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccn(C)c(=O)c34)CC2)CC1
InChIKey: YBTJPMATJNNXNI-SAABIXHNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 495.59, ALogP 1.91, HBA 11, HBD 2, PSA 122.44, QED 0.55
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cccc(OC)c1F
InChIKey: MLCDWARNPOODOL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity In Vitro Assay : Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.54, ALogP 3.37, HBA 7, HBD 1, PSA 87.38, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(F)cn2)ccc1N(CCN1CCCC1=O)C(=O)Nc1ccc(Cl)cc1
InChIKey: LCOAJDGTXHUYAN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 509.97, ALogP 5.1, HBA 4, HBD 2, PSA 94.64, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: OZHKISBSNKTCLM-SLNLPEDUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 835.01, ALogP 2.77, HBA 9, HBD 7, PSA 212.42, QED 0.07