lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)[C@@H](O)CC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C[C@@H](C(C)(C)O)OC2=C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C3=O
InChIKey: GEVLJZUKYNVIEQ-QFNPKNIHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 568.8, ALogP 6.61, HBA 6, HBD 2, PSA 100.9, QED 0.21
Compound (SMILES): COC(=O)c1cc2c3ccccc3n(CCCCN3CCN(CCCCn4c5ccccc5c5cc(C(=O)OC)nc(C)c54)CC3)c2c(C)n1
InChIKey: AAPDOVQJEVVHMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 674.85, ALogP 6.76, HBA 10, HBD 0, PSA 94.72, QED 0.1
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C#N)cc3)ccnc2[nH]1
InChIKey: VNHQWALVICOHLD-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.53, ALogP 4.79, HBA 5, HBD 1, PSA 74.17, QED 0.47
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)C(C(=O)O)C2)c1
InChIKey: GFCNJILOIOHVJK-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 452.5, ALogP 3.69, HBA 4, HBD 2, PSA 68.7, QED 0.69
Compound (SMILES): CCCCCC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)[C@@H]2CCCC[C@@H]21
InChIKey: RGGIGJAIAGZDRS-RBUKOAKNSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenergic receptor in Wistar rat thoracic aorta assessed as inhibition of noradrenaline-induced contraction measured after 30 mins in presence of cocaine hydrochloride and beta-adrenoceptor blocker propranolol hydrochloride
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 441.58, ALogP 3.77, HBA 7, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)NCC(N)=O
InChIKey: KCJRXZKWDKTEFK-NHKHRBQYSA-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 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 644.78, ALogP 0.62, HBA 7, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): Cc1cc(-c2cnn3c2CCC3)ccc1C#N
InChIKey: BEFFAXRJUQKHMC-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): Cl.O=C1CCCc2ccc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCCCC4)c3)cc2N1
InChIKey: NSBJHJFUNQJINR-UHFFFAOYSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 453.59, ALogP 5.87, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): Fc1ccccc1-c1nnc(-c2ccc(C(c3c[nH]c4ccc(Cl)cc34)c3c[nH]c4ccc(Cl)cc34)cc2)o1
InChIKey: GZSFOFIRRRIXTC-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase pretreated for 10 mins followed by substrate addition measured at 10 mins interval for 30 mins by spectrophotometric method
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 553.42, ALogP 8.99, HBA 3, HBD 2, PSA 70.5, QED 0.22
Compound (SMILES): COc1ccc(-n2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)nn2)cc1
InChIKey: IZGFDMOHMJCHBK-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 = 3594 nM (pChEMBL 5.440000057220459)
Descriptors: MW 369.34, ALogP 0.86, HBA 8, HBD 3, PSA 139.46, QED 0.58
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: FMVRAMUNMQRPNQ-LBPRGKRZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 361.35, ALogP 1.25, HBA 6, HBD 6, PSA 147.32, QED 0.41
Compound (SMILES): N#CC(C#N)=Cc1cccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)c1
InChIKey: BXQDGQTYYJDTMY-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.47, ALogP 5.52, HBA 5, HBD 1, PSA 94.08, QED 0.46
Compound (SMILES): C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: OLNPZPINFMODII-PNHWDRBUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled-UTP incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508.16, ALogP -2.5, HBA 12, HBD 7, PSA 264.37, QED 0.14
Compound (SMILES): Cc1c(-c2ccc(C#N)cc2)cnn1C
InChIKey: QKMQXFABVQDYKR-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 197.24, ALogP 2.27, HBA 3, HBD 0, PSA 41.61, QED 0.7
Compound (SMILES): COC1CCN(CCCN2CCCc3c(ccnc3Nc3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: BLJWZJULXYSJLQ-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 = 1566 nM (pChEMBL 5.800000190734863)
Descriptors: MW 477.44, ALogP 5.02, HBA 5, HBD 1, PSA 57.7, QED 0.61
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-PIPXIFONSA-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): CCOc1ccc(NC(=O)CCSc2nnc(Cc3csc(NC(=O)c4ccccc4)n3)o2)cc1
InChIKey: KEXYXTJVCOEYQW-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 = 23240 nM (pChEMBL 4.630000114440918)
Descriptors: MW 509.61, ALogP 4.89, HBA 9, HBD 2, PSA 119.24, QED 0.27
Compound (SMILES): COc1ccc(Nc2ccnc(N3CCC(NC(=O)c4ccc(OC)cc4)CC3)n2)cc1
InChIKey: JRAALXPKNRISPA-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 = 276.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 433.51, ALogP 3.64, HBA 7, HBD 2, PSA 88.61, QED 0.59
Compound (SMILES): O=C1C=C(CSC(=S)N2CCCCC2)C(=O)c2ccccc21
InChIKey: MBKGBHZZKRXLTD-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 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 331.46, ALogP 3.5, HBA 4, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=C(NOCCOCCOCCOCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: XIUWBGIKSXLESW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1010.76
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: FVGWYTCJVNLXLY-UHFFFAOYSA-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 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.55, ALogP 3.21, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): CN(C)c1ccc(CN2CC(C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cn1
InChIKey: BETPJISGCUFOPB-PZFGBKGUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.52, ALogP 2.33, HBA 6, HBD 2, PSA 77.93, QED 0.79
Compound (SMILES): COc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4ccccc4[nH]3)c2)c1O
InChIKey: PLYTVGKLRGBEEF-BHGWPJFGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using substrate pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 501.18, ALogP 6.22, HBA 4, HBD 2, PSA 70.5, QED 0.33
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
InChIKey: NDXUMNONGSWWQV-QYKRXNJRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Mississippi/03/01 (H1N1)) neuraminidase H274Y mutant using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)C(N)=O)nc2CC2CCCCC2)c2ccccc12
InChIKey: UZGJBTQXRSHORE-UHFFFAOYSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 584.81, ALogP 5.4, HBA 6, HBD 3, PSA 131.25, QED 0.31
Compound (SMILES): O=S(=O)(C(F)F)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: XAWXPPABSHMGQQ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.52, ALogP 3.92, HBA 5, HBD 0, PSA 58.44, QED 0.49
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)C2c2ccccc2)cc1
InChIKey: YBDNVECAHHTEFH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 467.48, ALogP 4.84, HBA 7, HBD 1, PSA 105.76, QED 0.4
Compound (SMILES): CC1CCCN(CCCCCCOc2cccc3ccccc23)C1
InChIKey: GHYMSHCQNSDRMS-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 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 325.5, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CN(C1CCN(CCCN2CCc3c(ccnc3Nc3ccc(Cl)c(Cl)c3)C2=O)CC1)S(C)(=O)=O
InChIKey: CKMBPQSEYXQRFM-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 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 540.52, ALogP 3.88, HBA 6, HBD 1, PSA 85.85, QED 0.55
Compound (SMILES): COc1cnc2c(C(=O)Nc3ccc(F)c([C@]45CCC[C@H]4S(=O)(=O)N(C)C(=N)N5)c3)nccc2n1
InChIKey: JTJRCLLMZWXZNJ-OPAMFIHVSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 499.53, ALogP 1.97, HBA 8, HBD 3, PSA 150.26, QED 0.49
Compound (SMILES): NC1CCN(c2cccc(F)c2[N+](=O)[O-])CC1
InChIKey: ZMDLKUPVSMKKOU-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 239.25, ALogP 1.66, HBA 4, HBD 1, PSA 72.4, QED 0.63
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)cc1
InChIKey: ZBAFXJXHSORURK-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 441.54, ALogP 3.68, HBA 4, HBD 3, PSA 104.11, QED 0.36
Compound (SMILES): COc1cccc(C[C@H](NC(=O)c2cccc(C(C)(C)C)c2)C(=O)NCC#N)c1
InChIKey: RBTVZZFCMXLCMT-FQEVSTJZSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 393.49, ALogP 2.97, HBA 4, HBD 2, PSA 91.22, QED 0.71
Compound (SMILES): c1ccc(-c2cn3cc(-c4ccco4)ccc3n2)cc1
InChIKey: OJACBDOYDFHUDJ-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 260.3, ALogP 4.26, HBA 3, HBD 0, PSA 30.44, QED 0.54
Compound (SMILES): O=C(OCc1cc(Cl)cc(Cl)c1)N1CCC(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)C1
InChIKey: GLNISVUSYBQTGL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) assessed as decrease in choline release
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 519.39, ALogP 3.6, HBA 6, HBD 1, PSA 99.09, QED 0.57
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O
InChIKey: KVLNCELNGBMHDX-FCWZHQICSA-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 316.44, ALogP 5.17, HBA 2, HBD 1, PSA 54.37, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN[C@@H]2CCOC2)cc1
InChIKey: PGTAYNVOWGQTFU-ZSQFBXSQSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 533.69, ALogP 1.81, HBA 7, HBD 3, PSA 117.2, QED 0.34
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCCC(NCc3ccc(C(F)(F)F)cc3)C2)c1
InChIKey: KGMIAYBAUIRESE-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.52, ALogP 4.67, HBA 3, HBD 2, PSA 40.19, QED 0.7
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CNC3=O)s1
InChIKey: FZVDJVCULQLKOA-UHFFFAOYSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 301.37, ALogP 2.63, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1N(C1CC1)CC(C(=O)O)C2=O
InChIKey: OWSXADXRECOTSE-NKUHCKNESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase subunit GyrA/GyrB supercoiling activity using relaxed pBR322 DNA incubated for 15 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.42, ALogP 1.49, HBA 6, HBD 2, PSA 96.1, QED 0.75
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2cccc(C(F)(F)F)c2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: ULEHRDTVDTULBQ-GNQKOLAMSA-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 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 384.45, ALogP 5.79, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)C(C)C2)c1
InChIKey: OLXIOSRXCGIVKZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 422.52, ALogP 4.62, HBA 3, HBD 1, PSA 31.4, QED 0.73
Compound (SMILES): N[C@H]1CC[C@H](N2Cc3c(F)cccc3C2=O)CC1
InChIKey: ZCJCMWFBXQXBSJ-MGCOHNPYSA-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 = 495000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 248.3, ALogP 2.05, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): COc1ccccc1S(=O)(=O)NCC(O)/C=C/c1ccccc1
InChIKey: BIGYZQXRRAUNLA-VAWYXSNFSA-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.41, ALogP 2.05, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): Cc1cc2cc(NC(=O)c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)ccc2[nH]1
InChIKey: MLUUPRLHNBWYDG-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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 411.38, ALogP 5.93, HBA 3, HBD 2, PSA 67.01, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1
InChIKey: PBUFMZMUQKRGQZ-FQEVSTJZSA-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 manual fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 428.56, ALogP 3.14, HBA 4, HBD 4, PSA 125.14, QED 0.4
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ZNZKFGNGMCSJIF-ZYMOGRSISA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 416.59, ALogP 4.41, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccc(F)cc2)cc1
InChIKey: QTZZYSRCOLIWLL-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.41, ALogP 5.64, HBA 4, HBD 1, PSA 66.84, QED 0.39
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]4C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1
InChIKey: NEMWYOKGHGSVSC-CQNVZCOISA-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 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 415.66, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.61
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(CC(C)C)cc3)oc3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WOFGVDLURQHERS-DIBLRAHHSA-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 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 624.64, ALogP 4.12, HBA 12, HBD 0, PSA 153.87, QED 0.24
Compound (SMILES): CN(C)C(=O)/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1
InChIKey: BKSAEVHNGVURBS-JLHYYAGUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged/TEV fused recombinant JAK3 kinase domain (781 to 1124 residues) expressed in Sf9 cells in presence of ATP by ELISA assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 413.52, ALogP 5.19, HBA 4, HBD 1, PSA 66.81, QED 0.47
Compound (SMILES): CCC(C)(C)NCC(O)c1cc(OC(=O)N(C)C)cc(OC(=O)N(C)C)c1
InChIKey: SYWTZCLVKUGBKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE
Measurement: IC50 = 125.67 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.47, ALogP 2.62, HBA 6, HBD 2, PSA 91.34, QED 0.75
Compound (SMILES): COC(=O)c1c(NC(=O)C23CC4CC(CC(O)(C4)C2)C3)sc2c1CCCC2
InChIKey: DPNWNAOVZUFEIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1R assessed as inhibition constant and incubated for 90 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 389.52, ALogP 3.68, HBA 5, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(F)cc1
InChIKey: PIQRFUCZSGOHKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioactivity Assay: Table 3: Incubation conditions: Reactions were carried out in 67 mM Tris-HCl (pH 7.4) for 4 hours at 37° C. The reaction was terminated by rapid vacuum filtration onto the glass fiber filters. Radioactivity trapped onto the filters was determined and compared to the control values in order to ascertain any interactions of the test compound(s) with the cloned serotonin 5-HT2A binding site.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 2.77, HBA 6, HBD 0, PSA 54.78, QED 0.64
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3cccc4sccc34)CC1)CCCC2
InChIKey: GNDSQXWHXQCRHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 Receptor Antagonism Activity Test: The D2 receptor antagonism activity test (The antagonism activity of test compounds on D2 receptor expressing human recombinant D2 receptor in HEK293 cells) was performed using LANCE cAMP 384 Kit (Product of USA PerkinElmer Inc.). The D2 antagonism activity of test compounds was evaluated through their inhibition on dopamine-induced decrease of cAMP production in HEK293 cells. cAMP concentration test was performed according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM, risperidone was used as a positive control, IC50 value was calculated by the Excelfit software
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 407.58, ALogP 4.52, HBA 5, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncccc23)cc1C1CCCC1
InChIKey: QLMHELCDKYDUPA-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 306.37, ALogP 4.59, HBA 2, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccccc2OCc2ccccc2)nn1)C(=O)NO
InChIKey: XFRYFTSUUZTQBM-NRFANRHFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cells using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 466.54, ALogP 2.62, HBA 7, HBD 4, PSA 130.4, QED 0.25
Compound (SMILES): C[C@@H](N[C@@H]1CCN(c2cccc(C(F)(F)F)c2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: ULEHRDTVDTULBQ-NMWSZSNKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in CHO cells assessed as increase in intracellular calcium mobilization after 1 hr by Fura-2 dye-based fluorescence assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 384.45, ALogP 5.79, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2cc(F)c(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: WIDHAOZPKVBNFE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in low pH-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 534.55, ALogP 4.41, HBA 5, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): COC(=O)c1cc2c3ccccc3n(CCCN(C)CCN(C)CCCn3c4ccccc4c4cc(C(=O)OC)nc(C)c43)c2c(C)n1
InChIKey: KQMPMVXBGPGHNG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 648.81, ALogP 6.23, HBA 10, HBD 0, PSA 94.72, QED 0.14
Compound (SMILES): O=C1C[C@H]2O[C@H](CCc3ccccc3)C3=C(C(=O)C=CC3=O)[C@H]2O1
InChIKey: ALXJHNYHJQEHBV-CLCXKQKWSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA deltaN24 mutant assessed as decrease in transpeptidation of IsdA (64 to 323 residues) incubated for 1.25 hrs in presence of NH2-Gly3 nucleophile by SDS-PAGE method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.33, ALogP 1.71, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)C(CO)C2)c1
InChIKey: CIRINRRRKRRGOS-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 438.52, ALogP 3.59, HBA 4, HBD 2, PSA 51.63, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2cnn3c2CCC3)cc1F
InChIKey: WQNUYHVTBJXENY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 cells assessed as reduction in corticosterone production using deoxycorticosterone as substrate after 1.5 to 2 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 227.24, ALogP 2.51, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): O=C1C(F)=C[C@@H]2CO[C@H]1O2
InChIKey: AULOPSOAILWXGL-CVYQJGLWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of nigericin-induced NLRP3 inflammasome activation in PMA-differentiated human THP1 cells assessed as reduction in LPS-stimulated IL-1beta secretion incubated for 1 hr prior to stimulation with nigericin for 1 hr by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 144.1, ALogP 0.16, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): CC(C)CN(CC(=O)N1CCN(CC(OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1)CC(C)C
InChIKey: DVNVYWLKGWAELS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) using MBP as substrate after 60 mins by ADP-Glo assay
Measurement: EC50 = 18.94 nM (pChEMBL 7.71999979019165)
Descriptors: MW 584.63, ALogP 7.16, HBA 4, HBD 0, PSA 36.02, QED 0.23
Compound (SMILES): N#CC(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GBYCPXROHVGSKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using poly[Glu:Tyr] (4:1) as substrate in presence of 10 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.43, ALogP 5.11, HBA 6, HBD 1, PSA 107.22, QED 0.5
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCCn3ccc4ccc(Cl)cc43)cc2)S1
InChIKey: JYYGYBWGUKAOMM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Transactivation of recombinant human FFAR1 expressed in CHOK1 cells co-expressing Galpha15 assessed as increase in calcium flux measured after 20 secs for 100 secs by FLIPR assay
Measurement: EC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.89, ALogP 4.27, HBA 5, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1OC(F)(F)F
InChIKey: QTPONGADIMJWCG-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.45, ALogP 2.88, HBA 7, HBD 1, PSA 78.43, QED 0.75
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCN3CCOCC3)nc2CC2CCCCC2)c2ccccc12
InChIKey: GKKPHEJEMPOKNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 598.84, ALogP 5.22, HBA 7, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: PSLBEAPOMOKGKH-UFUZANHXSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in CHO cells assessed as increase in intracellular calcium mobilization after 1 hr by Fura-2 dye-based fluorescence assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.44, ALogP 5.67, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): NCCNc1cncc(-c2ccc3[nH]cc(-c4ccccc4F)c3c2)n1
InChIKey: BGYKECRMNHZETP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 347.4, ALogP 3.8, HBA 4, HBD 3, PSA 79.62, QED 0.51
Compound (SMILES): Cc1ccc(C(O)c2cc(O)cc(-c3c(C)noc3C)c2)cc1
InChIKey: TXMWUPZTYUMQSN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 309.37, ALogP 4.05, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: YYCCHHGOVWCLSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 464.62, ALogP 4.8, HBA 5, HBD 2, PSA 84.97, QED 0.44
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N[C@H]3CCNC3)nc3ccccc3c21
InChIKey: SNVFALINPNEXRI-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.93, ALogP 3.85, HBA 6, HBD 2, PSA 76.02, QED 0.52
Compound (SMILES): Cc1cnc(O[C@@H]2Cc3c(-c4ccc(C#N)cc4C)cnn3C2)nc1
InChIKey: NRWLGOYLVCHHOA-OAHLLOKOSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 cells assessed as reduction in corticosterone production using deoxycorticosterone as substrate after 1.5 to 2 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 331.38, ALogP 2.83, HBA 6, HBD 0, PSA 76.62, QED 0.74
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(O)(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: NHIHFAXIWOUOKW-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 434.47, ALogP 3.84, HBA 4, HBD 2, PSA 92.86, QED 0.64
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(Br)nc2)c2ccccc2O1
InChIKey: PYJRFKCKHAGXAT-GHFFVFNYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.35, ALogP 3.03, HBA 5, HBD 2, PSA 74.69, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)cc2)cn1
InChIKey: VXNJFKPHXOAQEY-HXUWFJFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition human CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.61, ALogP 4.13, HBA 5, HBD 0, PSA 70.8, QED 0.52
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)CCO
InChIKey: SVILRGMXTMNWJP-XYLHZXCYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/07/09 (H1N1)) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 25810 nM (pChEMBL 4.590000152587891)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: PFLFNIHOSXRMGE-WQMAJOMYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells at holding potential of -80 mV after 5 mins by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.51, ALogP 2.67, HBA 5, HBD 2, PSA 82.51, QED 0.86
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)c2ccccc12
InChIKey: XSIGTUMCBGANBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 569.79, ALogP 6.07, HBA 6, HBD 2, PSA 97.39, QED 0.36
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: CIOYQSZIMXNUIC-YFTHYISFSA-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: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 689.9, ALogP 5.47, HBA 5, HBD 5, PSA 142.42, QED 0.09
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c(N)c6c(nc45)CCCC6)CC3)c2c1
InChIKey: UWEDVKZCUZONLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 478.64, ALogP 5.19, HBA 5, HBD 2, PSA 84.97, QED 0.37
Compound (SMILES): C=CC(=O)N[C@@H]1CCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: YCEOZSZHHSXWOQ-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 550.67, ALogP 3.54, HBA 10, HBD 3, PSA 114.44, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCSCC5)cc4OC)nc32)c1
InChIKey: VNWGDBXTNMUWPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 545.63, ALogP 2.91, HBA 11, HBD 2, PSA 123.38, QED 0.34
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)c1
InChIKey: QFHPSDWMERSJDZ-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 370.46, ALogP 4.06, HBA 3, HBD 2, PSA 75.01, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc(C(C)(C)C)c1)C(=O)NCC#N
InChIKey: FCUXEAUOKJPVQQ-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 329.44, ALogP 2.77, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): C[C@@H]1CN(C(=O)c2cc(C3CCCN3c3cc(F)cc(F)c3)c3nc(N4CCOCC4)cnc3c2)C[C@H](C)N1
InChIKey: ICFUXSFIXHYYTR-ULZZTYQWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to wild-type human PIK3Cbeta (P118 to S1070 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 536.63, ALogP 3.91, HBA 7, HBD 1, PSA 73.83, QED 0.54
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCCC(NC(=O)c3ccc(C(F)(F)F)cc3)C2)c1
InChIKey: LDNNWZBSIJSTJH-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 436.5, ALogP 4.31, HBA 3, HBD 2, PSA 57.26, QED 0.7
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]4C[C@@H](O)[C@H]4C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]45C)[C@@H]3CN2C1
InChIKey: RRZZOQYXEGRKNH-PZLLVVPKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 577.8, ALogP 2.39, HBA 8, HBD 5, PSA 122.85, QED 0.32
Compound (SMILES): CC1=CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21
InChIKey: XPMISNAKTJCJKK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 528.42, ALogP 5.91, HBA 8, HBD 1, PSA 119.27, QED 0.32