lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
InChIKey: HYJDKBZVTDLBMB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.37, ALogP 4.9, HBA 2, HBD 2, PSA 65.98, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)CCC(=O)N1CCC1
InChIKey: CNNOTOUAPBRZBD-ASVWTAOFSA-N
Target: Protease (SINGLE PROTEIN), Norovirus Hu/GII.4-2002/WeertE022/2002/NL
UniProt: G1FEK8
Assay: Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 616.76, ALogP 3.7, HBA 6, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): CCc1c(-c2ccc(C#N)cc2)cnn1C
InChIKey: RZSWSWMNDGRZIX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 211.27, ALogP 2.52, HBA 3, HBD 0, PSA 41.61, QED 0.77
Compound (SMILES): O=C1c2ccnc(Nc3ccc(Cl)c(Cl)c3)c2CCCN1CCCN1CCC2(CC1)SCc1ccccc12
InChIKey: KIJVLVSXBUKOHJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 1614 nM (pChEMBL 5.789999961853027)
Descriptors: MW 567.59, ALogP 7.15, HBA 5, HBD 1, PSA 48.47, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)CN[C@H]2O[C@H](C1=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIKey: DUDFUHZTQILMHM-IAYKFNPUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to alphaVbeta3 integrin (unknown origin) measured after 3 hrs
Measurement: IC50 <= 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 744.85, ALogP 1.59, HBA 10, HBD 7, PSA 223.42, QED 0.07
Compound (SMILES): CC(=O)Nc1ccc(-c2oc3ccccc3c(=O)c2O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIKey: ZCQDOCAMVFPQOC-KCCLABFCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 625.58, ALogP 2.88, HBA 13, HBD 1, PSA 182.97, QED 0.27
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCCc2ccccc21)[C@@H](C)CC
InChIKey: VFDJJOWVDLNRRA-ZPIHOKHNSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 641.86, ALogP 4.62, HBA 5, HBD 5, PSA 142.42, QED 0.15
Compound (SMILES): N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: PULDBKKJCZWEDM-OWOJBTEDSA-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-hydroxypregnenolone as substrate preincubated for 60 mins followed by substrate addition measured after 4 hrs Topcount method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 479.01, ALogP 4.55, HBA 5, HBD 0, PSA 77.3, QED 0.49
Compound (SMILES): C[C@]1(C(=O)O[C@@H]2CN3CCC2CC3)COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUQSWYMJKUSTBX-ISKFKSNPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from recombinant human muscarinic M1 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 407.51, ALogP 3.37, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): CN(C1CCN(CCCN2CCCc3c(ccnc3Nc3ccc(Cl)c(Cl)c3)C2=O)CC1)S(C)(=O)=O
InChIKey: AWEGVPOPWDMWCC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 554.54, ALogP 4.27, HBA 6, HBD 1, PSA 85.85, QED 0.53
Compound (SMILES): O=C1C=C(CSC(=S)N2CCOCC2)C(=O)c2ccccc21
InChIKey: PFXAJMXCZAQORA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 333.43, ALogP 2.34, HBA 5, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: FVGWYTCJVNLXLY-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 484.55, ALogP 3.21, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCNC(=O)CCCSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIKey: DEUWHDTWXZPUNR-SHCVMJROSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His6-SUMO-tagged SIRT2 (38 to 356 residues) expressed in Escherichia coli BL21 using H3K9AcWW as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by HPLC analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1403.76
Compound (SMILES): Cc1ccc(NC(=O)CCSc2nnc(Cc3csc(NC(=O)c4ccccc4)n3)o2)cc1C
InChIKey: PTXNKGBLWWCMPO-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Campylobacter pylori urease preincubated for 5 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 34190 nM (pChEMBL 4.46999979019165)
Descriptors: MW 493.61, ALogP 5.11, HBA 8, HBD 2, PSA 110.01, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CCc2ccccc2)C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: IWMPEGNVEXTCDL-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 450.56, ALogP 3.2, HBA 4, HBD 4, PSA 125.14, QED 0.3
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1C
InChIKey: JKAHVAHFZKSBFC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.4, ALogP 4.27, HBA 6, HBD 3, PSA 91.68, QED 0.59
Compound (SMILES): CN(C1CCN(CCCN2CCCc3c(ccnc3Nc3ccccn3)C2=O)CC1)S(C)(=O)=O
InChIKey: PHGBLXKKBSMWFT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 486.64, ALogP 2.35, HBA 7, HBD 1, PSA 98.74, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1
InChIKey: QZFXKVRIJYOMQE-HXUWFJFHSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.52, ALogP 3.99, HBA 3, HBD 5, PSA 120.1, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)NC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LMVLBCWBFXNDNZ-OZDPOCAXSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 625.82, ALogP 1.84, HBA 6, HBD 7, PSA 197.54, QED 0.12
Compound (SMILES): COC[C@@H]1CCCN1Cc1cc(C(=O)Nc2ccc3c(c2)N(C)C(=O)CC3)ccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: PXLGDHRJPASKLW-SNYZSRNZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 483.61, ALogP 5.13, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Clc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(OCCOc4ccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1.[Br-].[Br-]
InChIKey: CWJKRTWUOVDURL-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human choline kinase alpha1 using [methyl-14C]choline as substrate assessed as reduction in rate of incorporation of 14C from [methyl-14C]choline into phosphocholine preincubated for 5 mins followed by substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 705.73, ALogP 8.63, HBA 4, HBD 0, PSA 32.7, QED 0.1
Compound (SMILES): COc1cnc2c(C(=O)Nc3ccc(F)c([C@]45CCC[C@H]4S(=O)(=O)N(C)C(=N)N5)c3)nccc2c1
InChIKey: YRLMAKOEMOXAHN-WZONZLPQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to human BACE1 catalytic domain using QSY7-APPswe-Eu as substrate preincubated for 30 mins followed by substrate addition measured after 1.5 hrs by HTRF assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 498.54, ALogP 2.58, HBA 7, HBD 3, PSA 137.37, QED 0.5
Compound (SMILES): C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1
InChIKey: MWBJDDYEYGDWCZ-ATGPSCQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 413.65, ALogP 4.77, HBA 3, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): COC(=O)CNC(=O)c1ncc(-c2cn(Cc3ccccc3)nn2)cc1O
InChIKey: OMRYYLWKJHISCY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 5527 nM (pChEMBL 5.260000228881836)
Descriptors: MW 367.37, ALogP 1, HBA 8, HBD 2, PSA 119.23, QED 0.62
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCCCN
InChIKey: AGSXIKYOBJBOSE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 391.54, ALogP 2.69, HBA 6, HBD 3, PSA 86.36, QED 0.4
Compound (SMILES): C=Cc1ccccc1C[C@@H](C(=O)NCC(N)=O)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: QMSFTMNSMKWZSC-DKLXNKCPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 523.63, ALogP 0.7, HBA 6, HBD 5, PSA 167.85, QED 0.27
Compound (SMILES): Nc1cc(-c2ccco2)cn2cc(-c3ccco3)nc12
InChIKey: DMZBQGAFRKOHTN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM-241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 3.44, HBA 5, HBD 1, PSA 69.6, QED 0.6
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCNC(=O)CCNc1nc2c(s1)C=Cc1cc(Cl)ccc1C2c1cn(Cc2nc(C(=O)Nc3nnn[nH]3)cs2)c(=O)[nH]c1=S
InChIKey: VRVJYJYBTMSOOF-KPKJPENVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Binding affinity to recombinant human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr in presence of AR-C118925 by furimazine-based NanoBRET assay
Measurement: Kd = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1242.65
Compound (SMILES): CCOc1cc(N)cc(C(F)(F)F)c1
InChIKey: XFEACCJUEVBNMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ATP-binding site of ERK2 (unknown origin) by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 205.18, ALogP 2.69, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(N)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: NHFRWRZPNNFBRN-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Enzymatic Activity Assay for Rec Human PI3Kgamma: The activity of recombinant human PI3Kγ (aa144-1102)-6His was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at rt. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kγ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of PI3Kγ for 15 min prior to the addition of 2 l substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter.
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 434.54, ALogP 2.48, HBA 6, HBD 2, PSA 122.46, QED 0.75
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: WBUBPHGXSLWBGQ-AYRHNUGRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 575.73, ALogP 0.58, HBA 8, HBD 4, PSA 168.29, QED 0.22
Compound (SMILES): CC(C)c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nnc1NCC1CC1
InChIKey: RWJDNDQSUWJETC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 6047 nM (pChEMBL 5.21999979019165)
Descriptors: MW 368.53, ALogP 3.98, HBA 4, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1
InChIKey: QSTGCWGHXBTQEI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 480.61, ALogP 5.91, HBA 5, HBD 1, PSA 74.17, QED 0.36
Compound (SMILES): C[C@@H](N[C@@H]1CCCN(c2cccc(OC(F)(F)F)c2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: KOUIRXMKXKYCHY-WGMYLSDTSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at CaSR in rat parathyroid cells assessed as inhibition of PTH (1 to 84 residues) production in presence of Cacl2 by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 414.47, ALogP 6.06, HBA 3, HBD 1, PSA 24.5, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O
InChIKey: UEYXMOTVZNZSMM-NNKOJQEISA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 expressed in Escherichia coli BL21 using H3K9AcWW as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by HPLC analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 756.07, ALogP 2.69, HBA 9, HBD 9, PSA 224.01, QED 0.04
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NCC(O)/C=C/c2ccccc2)cc1
InChIKey: LCDCQIWQVICUBV-RMKNXTFCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 328.39, ALogP 1.91, HBA 4, HBD 2, PSA 90.19, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1[N+](=O)[O-]
InChIKey: KSIJSTBYTYFTNJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.45, ALogP 4.37, HBA 6, HBD 1, PSA 88.37, QED 0.53
Compound (SMILES): N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CCCCC2)cc1
InChIKey: YNTJJZQMTAZQND-LJQANCHMSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of doxycycline induced Hepsin in human MCF10A cells using Boc-QRR-AMC as substrate preincubated for 24 hrs followed by doxycycline induction for 24 hrs and subsequent addition of substrate by fluorescence assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.52, ALogP 2.98, HBA 4, HBD 4, PSA 125.14, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)CCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: BGXFAQGPOXONOC-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in neonatal rat DRG neurons assessed as inhibition of capsaicin-induced intracellular calcium after 10 mins in presence of 45Ca2+ by Beckman CP scintillation counting method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 402.56, ALogP 4.17, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(CO)cc3)C2c2ccccc2)cc1
InChIKey: UQDDVQKRFRBKKF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 3.97, HBA 5, HBD 2, PSA 87.07, QED 0.6
Compound (SMILES): O=C(c1ccc(-n2nnc3cccnc32)nc1)N(c1ncccc1Cl)[C@@H]1CCCNC1
InChIKey: WKJSPADAIIGASU-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by fluorescence polarization assay
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.89, ALogP 2.66, HBA 8, HBD 1, PSA 101.72, QED 0.53
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(Br)cc3)oc3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: XCRWGHANDFWMRT-YFTHNEECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 647.43, ALogP 3.68, HBA 12, HBD 0, PSA 153.87, QED 0.26
Compound (SMILES): Cc1ccccc1Nc1ccnc(N2CCC(NC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: PJACHINHQAYMGY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 458.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 405.48, ALogP 4.07, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(CCc3ccccc3)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: XUVOOJLRVOEDJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 660.78, ALogP 4.59, HBA 11, HBD 2, PSA 126.62, QED 0.2
Compound (SMILES): O=C(Cc1ccccc1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F
InChIKey: QOGLYQCECLFBGG-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 427.22, ALogP 3.88, HBA 3, HBD 1, PSA 52.9, QED 0.81
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4cccc(F)c4)CC3)c2)cc1
InChIKey: WZYQDWOOAZBCFD-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 418.47, ALogP 4.74, HBA 3, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: JFBZAEQCYPRNMQ-MEMLXQNLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 597.8, ALogP 6.15, HBA 6, HBD 3, PSA 125.46, QED 0.26
Compound (SMILES): COc1ccccc1-c1cc2c(-c3ccc(C(N)=O)c(C4CCCC4)c3)ccnc2[nH]1
InChIKey: HOQCCNALNBIQIM-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.51, ALogP 5.66, HBA 3, HBD 2, PSA 81, QED 0.44
Compound (SMILES): COc1cc(-c2nnc(S(=O)(=O)C3CCC3)[nH]2)ccc1-c1cnc(OCC(C)C)c(Cl)c1
InChIKey: IPLBYUOAYWBSGB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells clamped to holding potential yielding 20 to 50% inactivation assessed as reduction in peak sodium current by PatchXpress electrophysiology assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 476.99, ALogP 4.56, HBA 7, HBD 1, PSA 107.06, QED 0.51
Compound (SMILES): N#CCCc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1
InChIKey: YCPRWRJZCNMDER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 369.47, ALogP 5.54, HBA 4, HBD 1, PSA 70.29, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H](O)[C@@H](Cc3ccccc3)NC(=O)CN3C(=O)c4ccc(C)cc4C3=O)CC1)C2=O
InChIKey: NUYOVLWFNAODLV-AJXFNKDUSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum Plm4 using synthetic substrate pretreated for 5 mins followed by substrate addition measured immediately by spectrophotometric method
Measurement: Ki = 3345 nM (pChEMBL 5.480000019073486)
Descriptors: MW 814.94, ALogP 1.99, HBA 10, HBD 4, PSA 179.9, QED 0.12
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4NC(=O)CCl)n3)cc2)CC1
InChIKey: WBZOCZRWPUJYKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) by LanthaScreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 486.41, ALogP 4.55, HBA 7, HBD 3, PSA 85.42, QED 0.42
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCC(=O)O
InChIKey: UHNUULCIKILOHW-PQVBWYSWSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Agonist activity at human PK-tagged OXER1 expressed in CHOK1 cells assessed as EA-tagged beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.48, ALogP 5.73, HBA 2, HBD 1, PSA 54.37, QED 0.25
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3nc(-c4cc(Cl)c(N)c(Cl)c4)cs3)[nH]c(=O)c2C#N)c1
InChIKey: YHNGFDKAUKAQMK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNLDAEFK-Quencher as substrate after 60 mins by FRET assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 559.46, ALogP 5.06, HBA 9, HBD 3, PSA 146.78, QED 0.16
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]cnc12
InChIKey: PWJHRBPKGHHEDX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/Cyclin A using ATP and Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 30 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.19, ALogP 0.18, HBA 6, HBD 4, PSA 142.44, QED 0.49
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21)C1CCCC1
InChIKey: ISNHANVBCUQMBH-SARPRWNPSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to biotin labeled recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells by biolayer interferometry analysis
Measurement: Kd = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 697.3, ALogP 4.32, HBA 8, HBD 5, PSA 164.54, QED 0.15
Compound (SMILES): CC[C@@H](c1sc2c(c1C)CN(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(Cc2ccnc(OC)c2)CC1
InChIKey: OBJLOPVBHPOOCI-RUZDIDTESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of flag-tagged EZH2 in human PRC2 complex expressed in Sf9 insect cells using biotinylated histone H3K27 peptide as substrate after 60 mins in presence of 3H-SAM by scintillation proximity assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 534.77, ALogP 5.73, HBA 6, HBD 1, PSA 61.46, QED 0.4
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(-c4ccccc4)sc3n2)c1
InChIKey: BCYGXPUZEWFUON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 363.45, ALogP 3.96, HBA 7, HBD 2, PSA 85.95, QED 0.56
Compound (SMILES): O=S(=O)(NCC(O)/C=C/c1ccccc1)c1ccc(Br)cc1
InChIKey: JSASDWUPIDPVPE-RMKNXTFCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 382.28, ALogP 2.8, HBA 3, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(F)cc(F)c2)c1=O
InChIKey: AJBLRWOAXVVXKH-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant C-terminal 6His-tagged DPP-4 expressed in insect cells incubated for 30 mins by TPE-KFPE fluorescent probe-based assay
Measurement: IC50 = 65.36 nM (pChEMBL 7.179999828338623)
Descriptors: MW 469.47, ALogP 2.32, HBA 7, HBD 1, PSA 97.05, QED 0.62
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3)O2)cc1
InChIKey: NJIRXSZMTROSSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 421.86, ALogP 2.4, HBA 6, HBD 1, PSA 105.14, QED 0.82
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(F)cc3)CC2)c1
InChIKey: NRJISYPJOCXYBH-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.49, ALogP 3.35, HBA 3, HBD 1, PSA 31.4, QED 0.85
Compound (SMILES): Cn1ncc2cc(-c3cnc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)nc3)ccc21
InChIKey: STJVCSBGRVGBIE-MRXNPFEDSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 469.55, ALogP 2.41, HBA 7, HBD 0, PSA 96.58, QED 0.57
Compound (SMILES): S=C(NCCC12CC3CC(CC(C3)C1)C2)NC1C2CC3CC(C2)CC1C3
InChIKey: QOISZEIQUJNVEP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 372.62, ALogP 4.88, HBA 1, HBD 2, PSA 24.06, QED 0.69
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ccccn4)c3)o2)cc1
InChIKey: MTBKGGUWISDLJL-NDEPHWFRSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Binding affinity to Candida albicans CYP51 by spectral titration method
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 599.45, ALogP 7.28, HBA 7, HBD 1, PSA 98.73, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C(\C#N)C(N)=O)C[C@@H]1CCCNC1=O
InChIKey: WPNBZKYCSYYZKC-AFEATMMKSA-N
Target: Protease (SINGLE PROTEIN), Norovirus Hu/GII.4-2002/WeertE022/2002/NL
UniProt: G1FEK8
Assay: Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 680.81, ALogP 3.54, HBA 7, HBD 5, PSA 192.51, QED 0.12
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ncccc2Cl)CC1
InChIKey: LYIQUWYQHYIKHH-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 368.24, ALogP 4.38, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CC(C)Cn1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: GHENMVXWYJFPQY-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residues) expressed in sf21 insect cells using N-terminally His-tagged MKK4 K131M as substrate after 60 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.47, ALogP 3.25, HBA 6, HBD 1, PSA 69.2, QED 0.8
Compound (SMILES): O=S(=O)(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: LCPWJZAHIFVQEN-ONEGZZNKSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 520.06, ALogP 4.66, HBA 6, HBD 0, PSA 71.33, QED 0.33
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3ccncc3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: CLYJDBHPIZPMQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.52, ALogP 3.68, HBA 7, HBD 0, PSA 75.88, QED 0.3
Compound (SMILES): c1ccc2cc(OCCCCCCN3CCCCC3)ccc2c1
InChIKey: CSGIABKOVFXEPA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 311.47, ALogP 5.26, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): COc1ccc(-c2ccccc2)cc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1
InChIKey: LQKXEYFFONHVCM-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 4.66, HBA 5, HBD 2, PSA 90.13, QED 0.49
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: FIAOPBOAPDLAFW-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 422.48, ALogP 3.87, HBA 3, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4)cccn3n1)C2
InChIKey: KFAKCWGZLLMXEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.44, ALogP 2.98, HBA 7, HBD 1, PSA 72.93, QED 0.61
Compound (SMILES): NC(=O)CCCCC[C@H](N)C(=O)O
InChIKey: KKZWHMCUVRDHID-LURJTMIESA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human SIRT6 (1 to 294 residues) expressed in Escherichia coli Rosetta (DE3) using H3K9AcWW as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by HPLC analysis
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 188.23, ALogP -0.17, HBA 3, HBD 3, PSA 106.41, QED 0.48
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(C)sc2n1
InChIKey: QFOUQHHFGBJWPI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 301.38, ALogP 2.6, HBA 7, HBD 2, PSA 85.95, QED 0.77
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccccc3)oc3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: LRLLKYAFYJTBCZ-YFTHNEECSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 45860 nM (pChEMBL 4.340000152587891)
Descriptors: MW 568.53, ALogP 2.92, HBA 12, HBD 0, PSA 153.87, QED 0.29
Compound (SMILES): O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: ZNUDAHYSTUPCDA-OWOJBTEDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 480.03, ALogP 5.19, HBA 4, HBD 0, PSA 53.51, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NCc1cccc2ccccc12)B(O)O
InChIKey: VTTGDTZORZASPW-ZEQRLZLVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 418.35
Compound (SMILES): S=C(NCC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: SXSYCOAOYQAYJN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 358.6, ALogP 4.64, HBA 1, HBD 2, PSA 24.06, QED 0.72
Compound (SMILES): Cc1cc(-c2cnc3[nH]ccc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: GUINRVXRHQCRST-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 332.41, ALogP 3.69, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)o1
InChIKey: CVZPHWAGJBROOY-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Campylobacter pylori urease preincubated for 5 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 493.61, ALogP 5.11, HBA 8, HBD 2, PSA 110.01, QED 0.31
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOCc3cccc(Cl)c3)n2-c2ccc(F)cc2)cc1OC
InChIKey: HBONDSGUCOEAMS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHOK1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 541.09, ALogP 7.32, HBA 6, HBD 0, PSA 45.51, QED 0.15
Compound (SMILES): CN(C1CCN(CCCN2CCCc3c(ccnc3NCCc3ccc(Cl)c(Cl)c3)C2=O)CC1)S(C)(=O)=O
InChIKey: KFMJTELGNAOHJM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 7833 nM (pChEMBL 5.110000133514404)
Descriptors: MW 582.6, ALogP 4.18, HBA 6, HBD 1, PSA 85.85, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LLIDYJYKAGLBBJ-BWYLNIMESA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 652.88, ALogP 3.07, HBA 6, HBD 6, PSA 185.51, QED 0.12
Compound (SMILES): Cc1cc(N2CCOc3ncnc(N)c3C2=O)cc(F)c1C#CC(C)(C)CC(=O)O
InChIKey: IQUYSYFVESBZKR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.42, ALogP 2.4, HBA 6, HBD 2, PSA 118.64, QED 0.74
Compound (SMILES): COc1cccc2cc(C3=Nc4ccccc4SC(c4ccc(O)cc4)C3)oc12
InChIKey: HKNQKKLQPZKTAY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 401.49, ALogP 6.5, HBA 5, HBD 1, PSA 54.96, QED 0.43