lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Nc1oc2c(-c3ccnc(C)c3)nccc2c1N(C(=O)OCC)c1ccc(F)c(F)c1
InChIKey: WWZRRDKAFTXPAF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.47, ALogP 6.34, HBA 7, HBD 1, PSA 106.79, QED 0.33
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)nc3)n2)C1
InChIKey: NPVOXDMBBLENKF-JZXOWHBKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 465.56, ALogP 1.81, HBA 8, HBD 3, PSA 125.71, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(CN4CCOCC4)n3c2)cc1
InChIKey: MKYBQDGKGALSLD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 446.94, ALogP 4.25, HBA 5, HBD 1, PSA 72.86, QED 0.5
Compound (SMILES): CNC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: KCPGOVSYAZCUIV-QPJJXVBHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 325.32, ALogP 2.98, HBA 5, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): CCc1nccc2c(Nc3ccc(F)c(C(F)(F)F)c3)c(N)oc12
InChIKey: QHLAGKNDZROPNK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 339.29, ALogP 4.87, HBA 4, HBD 2, PSA 64.08, QED 0.67
Compound (SMILES): N#Cc1nccc2c(Nc3ccccc3Cl)c(N)oc12
InChIKey: PZJDWPOHOZQKNL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 284.71, ALogP 3.68, HBA 5, HBD 2, PSA 87.87, QED 0.75
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3o2)CC1
InChIKey: FYLYPENKLITCIZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 503.72, ALogP 4.32, HBA 9, HBD 1, PSA 74.5, QED 0.43
Compound (SMILES): C[C@@H](Nc1cc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: MEKMADZCSPFPMP-VXGBXAGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 391.44, ALogP 4.98, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): COc1ccc2cc(C(C)c3n[nH]c(=S)n3/N=C/c3ccc(O)cc3)ccc2c1
InChIKey: DVLQVUDXBQKALS-YDZHTSKRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.5, ALogP 4.84, HBA 6, HBD 2, PSA 75.43, QED 0.37
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
InChIKey: XGOIIMZTQCVYSK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 655.71, ALogP 6.93, HBA 10, HBD 0, PSA 118.82, QED 0.11
Compound (SMILES): CN(Cc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: FNHOKMOUMFIPIJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.53, ALogP 5.29, HBA 6, HBD 0, PSA 50.08, QED 0.35
Compound (SMILES): Cc1cc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2cc1-c1ccccc1
InChIKey: PECJECMZDMQILT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.94, ALogP 5.46, HBA 4, HBD 0, PSA 29.77, QED 0.44
Compound (SMILES): CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](O)[C@@H]1O
InChIKey: WYEQRNLCWWZJJT-UDZBTMSNSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q01705
Assay: Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycycline-induced NICD expression after 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 520.66, ALogP 3.07, HBA 8, HBD 3, PSA 114.68, QED 0.38
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2nccc(C(F)(F)F)n2)n1
InChIKey: VVDJVXUCSQFDNF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.41, ALogP 4.81, HBA 8, HBD 2, PSA 101.4, QED 0.53
Compound (SMILES): Cc1csc(NC(=O)N2CCC(CNc3ccccc3C(F)(F)F)CC2)n1
InChIKey: UQJNIPXIEPKZOU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.45, ALogP 4.83, HBA 4, HBD 2, PSA 57.26, QED 0.78
Compound (SMILES): CCCCc1nc(C)c(CC(=S)N(C)CC(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: OYKWLLQTEKXYJK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at type-1 angiotensin 2 receptor (unknown origin) by calcium mobilizing assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 559.74, ALogP 5.41, HBA 7, HBD 1, PSA 97.02, QED 0.25
Compound (SMILES): C[C@H]1[C@@H](CC(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3
InChIKey: UXROYCPTOCMXGY-MQLFSVAMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 928.08, ALogP 6.58, HBA 14, HBD 3, PSA 216.79, QED 0.1
Compound (SMILES): CC(C)(O)CNc1nc(NC2CCC(F)(F)C2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: BBXPSOCEABWQQG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.4, ALogP 3.73, HBA 7, HBD 3, PSA 95.85, QED 0.6
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(OCCN5CC(F)C5)cc4)c3)ccc12
InChIKey: OEUZDCDCIGWRHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 514.56, ALogP 4.67, HBA 6, HBD 2, PSA 92.79, QED 0.34
Compound (SMILES): N#CC1(c2cc(Nc3nc(N[C@H]4CCC(F)(F)C4)nc(-c4nccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: NQLUCGNQWCNNAV-ZDUSSCGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 503.44, ALogP 4.64, HBA 9, HBD 2, PSA 125.19, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
InChIKey: HPVYKTCCEFAWLR-QETWKUACSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3435.04
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)NCCN1CCOCC1
InChIKey: NKNOERDGAOLMLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 543.65, ALogP 3.91, HBA 10, HBD 2, PSA 136.19, QED 0.36
Compound (SMILES): CN1CCCC(Cn2cnc(-c3cc(C(=O)O)ccn3)c2)C1
InChIKey: BXQUYHCZNDHZJI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 300.36, ALogP 1.99, HBA 5, HBD 1, PSA 71.25, QED 0.93
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NCCN2CCCCC2)c(OCCCCN2CCCCC2)c1
InChIKey: PBAOJRHKNGGZSX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.75, ALogP 5.96, HBA 5, HBD 1, PSA 30.98, QED 0.35
Compound (SMILES): O=c1c(Nc2ccc([N+](=O)[O-])cc2)c(-c2ccco2)oc2c(Cl)cc(Cl)cc12
InChIKey: ZIHFIXFMDMDJAB-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of MARK4 (unknown origin) (59 to 368 residues) expressed in Escherichia coli M15 in presence of [gamma-32P]ATP by ATPase assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 417.2, ALogP 6.01, HBA 6, HBD 1, PSA 98.52, QED 0.32
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: ORPDRKJAHZEOLR-SSDOTTSWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 486.3, ALogP 4.6, HBA 8, HBD 2, PSA 93.44, QED 0.51
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCOCC1
InChIKey: OQZAOUZWULFNKT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 496.57, ALogP 4.5, HBA 8, HBD 2, PSA 93.54, QED 0.29
Compound (SMILES): c1nc(-c2cn(CC3CC3)cn2)cc2[nH]nnc12
InChIKey: JKQLIDDJQPWZHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 240.27, ALogP 1.63, HBA 5, HBD 1, PSA 72.28, QED 0.75
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCc2ccc(F)cc2)[C@H]1c1ccccc1
InChIKey: XAKDRWMCSGYINA-MLCQCVOFSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.44, ALogP 4.77, HBA 3, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/CC(=O)NC(C)(CO)CO)cc1
InChIKey: NNQZSOSMIQZNDT-SKTBJZJCSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 30 mins by microbeta counting method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 531.6, ALogP 0.07, HBA 9, HBD 8, PSA 179.94, QED 0.21
Compound (SMILES): Cn1cnnc1C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: VLSJENJWYBPERO-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.4, ALogP 1.11, HBA 7, HBD 0, PSA 86.55, QED 0.82
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(C#CC4CC4)c3)ccc1Oc1cnc(C3=CCOCC3)cc12
InChIKey: VTKAPBZSHLAGJS-LJAQVGFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 476.54, ALogP 4.4, HBA 7, HBD 1, PSA 91.85, QED 0.55
Compound (SMILES): Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: DJBHVHHQFXCFKC-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 1614 nM (pChEMBL 5.789999961853027)
Descriptors: MW 427.48, ALogP 1.41, HBA 7, HBD 1, PSA 107.24, QED 0.6
Compound (SMILES): N[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C[C@H]1c1ccccc1
InChIKey: ATTHQUFZMLGUHV-GJZGRUSLSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.41, ALogP 1.53, HBA 5, HBD 1, PSA 81.86, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: RBPBCZXCQLGUTL-JPZYKGSPSA-N
Target: Chaperone SurA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ABZ6
Assay: Inhibition of rhodamine-WEYIPNV binding to Escherichia coli SurA by fluorescence anisotropy
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 920.03, ALogP -0.07, HBA 11, HBD 11, PSA 345.54, QED 0.06
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCOC3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: HBTPVNIAECEEFE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.38, ALogP 3.75, HBA 7, HBD 2, PSA 84.85, QED 0.7
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(Br)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
InChIKey: HFCSZAOVLDCJFH-BONVTDFDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.29, ALogP 1.77, HBA 6, HBD 2, PSA 85.21, QED 0.77
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3c(OCCCCC(=O)NCCOCCOCCNC(C)=O)cccc23)cc1
InChIKey: VBAPZAPFIMXFJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 637.77, ALogP 4.14, HBA 9, HBD 2, PSA 126.35, QED 0.14
Compound (SMILES): Nc1cnc(F)cc1NC(=O)Nc1cc(C(F)F)ns1
InChIKey: SFJREJRCVVEJQX-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 303.27, ALogP 2.84, HBA 5, HBD 3, PSA 92.93, QED 0.76
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: IFXJYXJVOYKBDP-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 505.62, ALogP 5.47, HBA 7, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3cncc(Cl)n3)n2)C1
InChIKey: YLBDZIMKQYQWBZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 403.77, ALogP 3.4, HBA 7, HBD 2, PSA 88.51, QED 0.74
Compound (SMILES): CNc1ncc(C(=O)NCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: RHIALZFGFNHTJN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 348.37, ALogP 2.36, HBA 7, HBD 2, PSA 97.35, QED 0.57
Compound (SMILES): CN(C(=O)c1ccc(C=O)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: VWDDISWWOTUKBN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 2891 nM (pChEMBL 5.539999961853027)
Descriptors: MW 454.53, ALogP 3.58, HBA 7, HBD 0, PSA 84.22, QED 0.43
Compound (SMILES): CCC(Nc1nc(NC(CC)C2CC2)nc(-c2cccc(Cl)n2)n1)C1CC1
InChIKey: SDVGLHHVYYZRJZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 386.93, ALogP 4.79, HBA 6, HBD 2, PSA 75.62, QED 0.6
Compound (SMILES): CN(C)C(=N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QWWUSUHOEQYGAV-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.01, ALogP -2.05, HBA 10, HBD 11, PSA 303.06, QED 0.03
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccc(F)cc1)CCO2
InChIKey: IDOXFDMTTMDZPL-ORYQWCPZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 554.54, ALogP 5.39, HBA 6, HBD 1, PSA 84.42, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(CCC(=O)O)c2)c2ccccc12
InChIKey: FOTQYHAHSRJSEL-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.44, ALogP 3.67, HBA 4, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): CC(Cc1ccccc1)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: VUQFMBNQHKOABY-YSSOQSIOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.49, ALogP 5.21, HBA 6, HBD 2, PSA 75.62, QED 0.5
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CC12CC2
InChIKey: VYIZYCLNYGUXSI-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 408.49, ALogP 2.12, HBA 6, HBD 1, PSA 105.98, QED 0.71
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N(C)S(=O)(=O)C4CC4)cn23)CC1
InChIKey: GRGUKLDTGWRIIS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 502.04, ALogP 3.25, HBA 6, HBD 0, PSA 78.23, QED 0.52
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C#N)c2)c2c(N)ncnc21
InChIKey: YMJRYUQYYSCFGR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.45, ALogP 2.62, HBA 7, HBD 1, PSA 113.72, QED 0.56
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1ncn[nH]1
InChIKey: NGOCOUZHXINEDO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.29, ALogP 1.68, HBA 6, HBD 2, PSA 96.7, QED 0.7
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(S(C)(=O)=O)cc3O2)cc1
InChIKey: QYQOURVNWMKEAS-WMZOPIPTSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 430.48, ALogP 2.89, HBA 6, HBD 1, PSA 99.13, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(Nc2cncc3ccccc23)CC1
InChIKey: LSPUBIIUZFUOAK-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.48, ALogP 3.23, HBA 6, HBD 1, PSA 80.76, QED 0.71
Compound (SMILES): COc1cc(C(=O)OCCN2CCCCC2)c2ccccc2n1
InChIKey: PSNCQPKXAJQDPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from 5-HT4R in Dunkin-Hartley guinea pig straitum nuclear membranes after 2 hrs by filter binding method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 314.39, ALogP 2.89, HBA 5, HBD 0, PSA 51.66, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(n2ncc3ccccc32)C1
InChIKey: OQIODMRTQNSVSX-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.39, ALogP 2.01, HBA 6, HBD 0, PSA 73.66, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)n2cc(-c3nc(C)no3)c3cccnc32)c1
InChIKey: BLVWOCHQSGXLNO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 318.34, ALogP 3.39, HBA 6, HBD 0, PSA 73.81, QED 0.57
Compound (SMILES): CC(C)N(CCn1ncc2c(NC(=O)C(C)(C)C)ncnc21)C(C)C
InChIKey: WECGBTNGGRSRJA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.48, ALogP 2.93, HBA 6, HBD 1, PSA 75.94, QED 0.87
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2CCCCC2)c1=O
InChIKey: PGXWRSXTTAGNRT-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 405.52, ALogP 2.11, HBA 6, HBD 1, PSA 90.17, QED 0.82
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(C3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1
InChIKey: VHTHZQVHMJQSFE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 537.64, ALogP 6.6, HBA 5, HBD 1, PSA 92.55, QED 0.21
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCn4ncnc4C3)n2c1
InChIKey: UJPZXVOCDJHKMK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 457.95, ALogP 2.63, HBA 8, HBD 1, PSA 97.42, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: KXAVEJVPHQCMQP-HNKWHGCMSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells assessed as reduction in 11-deoxycortisol level preincubated for 60 mins followed by 17alpha-OH-progesterone substrate addition and measured after 45 mins by LC-MS method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 511.02, ALogP 3.69, HBA 7, HBD 0, PSA 69.06, QED 0.48
Compound (SMILES): Oc1ccc(C23CCCC(CC2)CO3)cc1
InChIKey: SGMNYWKCKCAVKG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluorescein-tagged estrogen binding to GST-tagged ERbeta (unknown origin) ligand binding domain after 1 hr by LanthaScreen TR-FRET assay
Measurement: EC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 218.3, ALogP 3.2, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2ccc(COc3ccccc3)cc2)cc1F
InChIKey: DOEPZUQRMMNBHR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.32, ALogP 4.89, HBA 5, HBD 0, PSA 95.51, QED 0.46
Compound (SMILES): CC(C)=CCN1C(=O)/C(=N/NC(=O)c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: UNUTYUDNMHHHDU-XIEYBQDHSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 401.39, ALogP 4.15, HBA 3, HBD 1, PSA 61.77, QED 0.62
Compound (SMILES): Cc1nn(C(=O)c2ccncc2)c(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: TZIBKLSDRAIUQS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.21, ALogP 3.83, HBA 5, HBD 1, PSA 73.8, QED 0.76
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)cnc21
InChIKey: GANCMIKJTDCPIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 456.55, ALogP 3.99, HBA 6, HBD 1, PSA 103.91, QED 0.64
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCN(C)CC3)nc2cc1OCCC(C)C
InChIKey: KSOZSNNWHHEEEW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 2034 nM (pChEMBL 5.690000057220459)
Descriptors: MW 484.69, ALogP 4.1, HBA 8, HBD 1, PSA 65.99, QED 0.57
Compound (SMILES): CCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)CC)OC(C(=O)O)=C[C@@H]1O
InChIKey: BXWKDOUSCPSWBI-NHNREYNESA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.44, ALogP -0.97, HBA 7, HBD 6, PSA 165.42, QED 0.24
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)c3cccc(F)c3)CC2)c1
InChIKey: ZOMZWNRWVYLEFP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 520.61, ALogP 5.77, HBA 5, HBD 0, PSA 50.08, QED 0.29
Compound (SMILES): CCOC(=O)CCCC(=O)Nc1cc(Nc2cccc(Cl)c2)ncn1
InChIKey: IWKOLMIPDOEQSK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 362.82, ALogP 3.55, HBA 6, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): Cc1cccc(Cn2c(C)c(/C=C3\SC(=N)NC3=O)c3ccccc32)c1
InChIKey: NXLAAYIAWKKYPO-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 19310 nM (pChEMBL 4.710000038146973)
Descriptors: MW 361.47, ALogP 4.45, HBA 4, HBD 2, PSA 57.88, QED 0.68
Compound (SMILES): C[C@H]1OC(=O)/C=C/C(=O)[C@@H](OC(=O)CCC(=O)O)CCCCCCCC[C@@H]1O
InChIKey: OMAWGNJHHJSGDZ-LXYHUSIVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.45, ALogP 2.32, HBA 7, HBD 2, PSA 127.2, QED 0.69
Compound (SMILES): CN(C)c1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: FRSFPMMQGXIOOY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.34, ALogP 2.7, HBA 5, HBD 1, PSA 71.25, QED 0.8
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(N)cc2)n1
InChIKey: IXPFDWBGURNACA-UHFFFAOYSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97687
Assay: Inhibition of rat NTPDase1 expressed in CHO cells using ATP as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by malachite green reagent-based assay
Measurement: IC50 = 37230 nM (pChEMBL 4.429999828338623)
Descriptors: MW 215.26, ALogP 1.77, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2cc(O)ccc2o1
InChIKey: HWFAMARPORWDKE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 2.89, HBA 5, HBD 2, PSA 82.78, QED 0.73
Compound (SMILES): Cn1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)n1
InChIKey: POEQUYMALBCRLE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.22, ALogP 3.42, HBA 4, HBD 2, PSA 67.15, QED 0.81
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(C(=C(C)C)c4cccnc4)c3)cc2)CC1
InChIKey: SRADALBQDLFZOT-VOTSOKGWSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 472.03, ALogP 6.42, HBA 3, HBD 0, PSA 36.44, QED 0.4
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCC1=O
InChIKey: CJBSFABNTFBYMW-HNNXBMFYSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli JLD271 harboring QscR expression plasmid pJN105Q and pPA1897-lacZ transcriptional fusion reporter pSC11-Q measured after 35 mins by Miller-type beta-galactosidase reporter gene assay
Measurement: EC50 = 834.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 295.42, ALogP 3.32, HBA 3, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(-c3ccc(F)cc3)[se]2)cc1
InChIKey: PPGFGLXTJXGAHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 381.29
Compound (SMILES): COc1ccc(Cl)cc1Nc1c(N)oc2cnccc12
InChIKey: HITFWTVYTPKBJI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.72, ALogP 3.82, HBA 5, HBD 2, PSA 73.31, QED 0.77
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4cccc(F)c4)CC3)c2cc1OC
InChIKey: ITBIUHTYLOROJY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 494.62, ALogP 3.61, HBA 8, HBD 1, PSA 65.99, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N2CCC2)cc1
InChIKey: HYKXUFBPEXNMOU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 408.91, ALogP 2.72, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): CCN1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: RMQMEDACIRBQTG-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.37, ALogP 1.88, HBA 4, HBD 1, PSA 48.05, QED 0.93
Compound (SMILES): COc1ccc(OC)c(Nc2cc(NCCc3cccs3)ncn2)c1
InChIKey: KZHGNEQISTYYRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 356.45, ALogP 3.95, HBA 7, HBD 2, PSA 68.3, QED 0.64
Compound (SMILES): Nc1sc2ccccc2c1Nc1cccc(Br)c1
InChIKey: OEJZRDFBUOWHAG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 319.23, ALogP 4.99, HBA 3, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): Nc1nc2cc(-c3ccccc3F)ccc2c2[nH]c(CN3CCCC3=O)nc12
InChIKey: NMYPBTVWAQKBTP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at human NLRP3
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 375.41, ALogP 3.62, HBA 4, HBD 2, PSA 87.9, QED 0.57
Compound (SMILES): Cc1cc(Nc2ccnc3ccc(S(=O)(=O)C(C)(C)C)cc23)n[nH]1
InChIKey: FGBDTXBLHHLHBQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate incubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 344.44, ALogP 3.58, HBA 5, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4cc(F)ccc42)C[S+]([O-])CC3)cc1
InChIKey: SHZDDDMVFPGXKW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic HDAC substrate
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 372.42, ALogP 2.75, HBA 4, HBD 2, PSA 77.32, QED 0.42