lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNc1nnc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1C(C)C
InChIKey: BSNGOHUZYFRTAC-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 = 2605 nM (pChEMBL 5.579999923706055)
Descriptors: MW 370.54, ALogP 4.37, HBA 4, HBD 2, PSA 66.91, QED 0.7
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-ISYHVGNFSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 369.51, ALogP 2.67, HBA 5, HBD 2, PSA 82.51, QED 0.86
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5nc6c(c(N)c5c4)CCCC6)CC3)c2c1
InChIKey: LKUAJBFIWYFDNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 = 14.93 nM (pChEMBL 7.829999923706055)
Descriptors: MW 478.64, ALogP 5.19, HBA 5, HBD 2, PSA 84.97, QED 0.37
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccccc4F)CC3)c2)cc1
InChIKey: UQWPEIHBSUTBJS-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 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 418.47, ALogP 4.74, HBA 3, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[I-]
InChIKey: GMYRVMSXMHEDTL-UHFFFAOYSA-M
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75751
Assay: Inhibition of the Organic Cation Transporter 3 (OCT3, SLC22A3) as assessed by a phenotypic impedance-based assay detecting changes in cell morphology by MPP+ uptake in HEK-293 JumpIN-SLC22A3 cells (PubChem AID: 1745861)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): NC1CCCN(c2cncc(-c3ccc4[nH]cc(-c5ccccc5F)c4c3)n2)C1
InChIKey: BGKFEQIYJGJHTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.46, ALogP 4.36, HBA 4, HBD 2, PSA 70.83, QED 0.55
Compound (SMILES): CC1(C)c2cccc(C(N)=O)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: WTZJBEDUYUCGGN-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.32, ALogP 2.85, HBA 4, HBD 1, PSA 72.11, QED 0.92
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cc(Cl)ccc2Cl)SC1=S
InChIKey: HMLVBABUYBTSCV-WTKPLQERSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.23, ALogP 3.28, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): COc1cc(OS(=O)(=O)C(F)(F)F)c2c(c1C(C)=O)OC(C)(C)C=C2
InChIKey: VDEMYFZESGTBQM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.34, ALogP 3.31, HBA 6, HBD 0, PSA 78.9, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cccc(Oc3ccc(C(N)=O)cc3)c2)CC1
InChIKey: URKPVAZPUPFVGX-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 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 396.44, ALogP 2.99, HBA 5, HBD 1, PSA 98.93, QED 0.76
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C1=C2O[C@@H](C(C)(C)O)[C@@H]1O
InChIKey: QCGFWQHSUGMYLF-LKIGATPKSA-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 = 11260 nM (pChEMBL 4.949999809265137)
Descriptors: MW 568.8, ALogP 6.61, HBA 6, HBD 2, PSA 100.9, QED 0.23
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)cc3)ccnc2[nH]1
InChIKey: RKUFTGVQCIAMMG-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.51, ALogP 4.91, HBA 4, HBD 1, PSA 64.94, QED 0.52
Compound (SMILES): COc1cc(-c2nnc(S(=O)(=O)C3CCC3)[nH]2)c(F)cc1-c1cnc(OCC(C)C)c(Cl)c1
InChIKey: YQXKZWDOFHUTAF-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 494.98, ALogP 4.7, HBA 7, HBD 1, PSA 107.06, QED 0.48
Compound (SMILES): N#CCCc1cccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)c1
InChIKey: CFZUFKXYODHRKC-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 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.47, ALogP 5.54, HBA 4, HBD 1, PSA 70.29, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(NC(C)=O)ccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: GYUPXNXQSWUZQC-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 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 521.03, ALogP 4.45, HBA 8, HBD 4, PSA 114.52, QED 0.32
Compound (SMILES): C[C@@H](NCc1ccc(OCc2ccc(OCCCN3CCCCC3)cc2)cc1)C(N)=O
InChIKey: RLRWESOKAYEDTM-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-Nalpha-MeHA from human H3 receptor expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 425.57, ALogP 3.48, HBA 5, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1ccc(-n2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)nn2)cc1
InChIKey: HXHKGEYKQOTQJN-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 = 6995 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.34, ALogP 1.16, HBA 7, HBD 3, PSA 130.23, QED 0.63
Compound (SMILES): CCn1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: XFCQXLRAPPNJHD-LAQFHYBYSA-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 393.41, ALogP 2.61, HBA 6, HBD 1, PSA 69.2, QED 0.86
Compound (SMILES): CC(C)(C)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1
InChIKey: JNHPYHREURDHOD-JKIUYZKVSA-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 508.73, ALogP 6.87, HBA 4, HBD 2, PSA 79.29, QED 0.43
Compound (SMILES): O=S(=O)(NCC(O)/C=C/c1ccccc1)c1ccc(Cl)cc1
InChIKey: BHVLUEPDTPRFSJ-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 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 337.83, ALogP 2.69, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccccc2F)c1
InChIKey: JHFVEEGKFSLJNJ-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.33, ALogP 3.88, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)cc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c2=O)c1
InChIKey: GVKDANDIQAWHQR-HSZRJFAPSA-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 = 188.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.54, ALogP 2.66, HBA 7, HBD 1, PSA 97.05, QED 0.63
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(C)cc3)O2)cc1
InChIKey: OCRVTXACNOYUJR-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 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.44, ALogP 2.06, HBA 6, HBD 1, PSA 105.14, QED 0.84
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3cccc(F)c3)CC2)c1
InChIKey: HFGOOBQSOGHPMQ-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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 358.49, ALogP 3.35, HBA 3, HBD 1, PSA 31.4, QED 0.85
Compound (SMILES): S=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)NC1C2CC3CC(C2)CC1C3
InChIKey: XSAXJQNYJUGKML-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 = 5936 nM (pChEMBL 5.230000019073486)
Descriptors: MW 420.67, ALogP 6.27, HBA 1, HBD 2, PSA 24.06, QED 0.56
Compound (SMILES): COc1cc(-c2ccc3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIKey: GLWSESBEVRFPJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP1 cells assessed as reduction in MCP1-induced Akt phosphorylation at Thr308/Ser473 residue preincubated for 1 hr followed by MCP1 stimulation for 3 mins by FACS analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 419.36, ALogP 3.08, HBA 7, HBD 0, PSA 82.37, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)Nc1cnccn1)B(O)O
InChIKey: XWEXEJPWLXLXNV-HOTGVXAUSA-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 356.24
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2ccccc2)cc1
InChIKey: NYOUOYCQZDXQHV-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 427.46, ALogP 4.65, HBA 5, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(OC)c(OCCC[N+](C)(C)C)c(OC)c1.[I-]
InChIKey: XEHCTOBMPNYETK-UHFFFAOYSA-M
Target: Lysine-specific demethylase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZMT4
Assay: Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7A (PHD) (unknown origin) preincubated for 15 mins followed by peptide addition measured after 1 hr by luminescence-based AlphaScreen assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 454.59, ALogP 5.5, HBA 5, HBD 0, PSA 57.9, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: LEEDEKWKJVUWGA-YKXBDCQTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of LPS-induced iNOS in human BV2 cells after 4 hrs by DAF-FMDA dye-based fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 327.34, ALogP 1.92, HBA 4, HBD 4, PSA 106.86, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(C)N(CC)/C(=N\N=C(/C)c2cc3ccccc3oc2=O)C1
InChIKey: BMKMNIYHCFBKMM-VUYAUAEQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by TLC
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 381.43, ALogP 3.48, HBA 6, HBD 0, PSA 84.47, QED 0.34
Compound (SMILES): Nc1cccnc1N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: LYPFTOMNPDGATJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 348.81, ALogP 3.31, HBA 4, HBD 2, PSA 71.25, QED 0.89
Compound (SMILES): CC1CCN(CCCCCCOc2ccc3ccccc3c2)CC1
InChIKey: KTDLFZPFESXCDQ-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 = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 325.5, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccccc2)cc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1
InChIKey: UTVHBHGNARQRMH-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.45, ALogP 4.96, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cc(F)c(F)c(F)c4)cccn3n1)C2
InChIKey: YYKXOUIMKJWSMA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.42, ALogP 4, HBA 6, HBD 1, PSA 60.04, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: CJQGLLUJIVNREL-HKBQPEDESA-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 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 581.87, ALogP 8.71, HBA 4, HBD 3, PSA 79.46, QED 0.1
Compound (SMILES): CCc1ccccc1NC(=O)CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)o1
InChIKey: NCKQCCBCQFXYNJ-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 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 493.61, ALogP 5.05, HBA 8, HBD 2, PSA 110.01, QED 0.3
Compound (SMILES): O=C(CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)o1)Nc1ccccc1
InChIKey: IZLQFPOKCNWPDV-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 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 465.56, ALogP 4.49, HBA 8, HBD 2, PSA 110.01, QED 0.35
Compound (SMILES): Cc1nc2c(N)nc(NCc3ccccc3)nc2s1
InChIKey: LCFLUTLCEWLMIC-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 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 271.35, ALogP 2.59, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(NC(=S)NC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIKey: OSZNIHVVLHAJSC-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 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 372.62, ALogP 5.02, HBA 1, HBD 2, PSA 24.06, QED 0.68
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccc3)nc2)c2ccccc2O1
InChIKey: OVPOJSHGCBQPJW-XTIMDYPVSA-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 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 432.52, ALogP 3.06, HBA 6, HBD 2, PSA 79.62, QED 0.65
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)/C(=C/c3ccccc3I)SC2=S)CC1
InChIKey: QEPSWYFFICWCLI-UVTDQMKNSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.4, ALogP 1.77, HBA 6, HBD 1, PSA 55.89, QED 0.39
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCCCC1CCNCC1
InChIKey: YGADFSWLKJGIKM-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.66, ALogP 4.13, HBA 6, HBD 3, PSA 72.37, QED 0.33
Compound (SMILES): COc1ccccc1-c1nc(SC(C(N)=O)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)[nH]c(=O)c1C#N
InChIKey: GEXDJUQAYSQHIB-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 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 520.55, ALogP 3.67, HBA 10, HBD 2, PSA 177.89, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(CCCc3ccccc3)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: ZGLKRNQYRQCDLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 674.81, ALogP 4.98, HBA 11, HBD 2, PSA 126.62, QED 0.18
Compound (SMILES): CNC(=O)c1nc(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)cnc1N
InChIKey: ZXWFXYNECDHLJA-NSHDSACASA-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.44, ALogP 2.15, HBA 5, HBD 2, PSA 101.21, QED 0.86
Compound (SMILES): N#CCc1ccccc1-c1cnc2[nH]cc(-c3ccc(C(N)=O)c(C4CCCC4)c3)c2c1
InChIKey: UVECBHLOBBTYLL-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.52, ALogP 5.72, HBA 3, HBD 2, PSA 95.56, QED 0.43
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOCc3cccc(C#N)c3)n2-c2ccc(F)cc2)cc1OC
InChIKey: OBTBASACKMQOHY-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 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 531.65, ALogP 6.54, HBA 7, HBD 0, PSA 69.3, QED 0.16
Compound (SMILES): Cc1[nH]nc2c1C(c1ccccc1)c1c(nc3c(c1N)CCCC3)O2
InChIKey: OMYCYCMCFWGJPT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 15 mins by spectrophotometric method
Measurement: IC50 = 36010 nM (pChEMBL 4.440000057220459)
Descriptors: MW 332.41, ALogP 3.86, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC#N)c1
InChIKey: WXIQGHCEJQTZKF-KRWDZBQOSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 389.38, ALogP 2.99, HBA 3, HBD 2, PSA 81.99, QED 0.75
Compound (SMILES): CC(C)(C#Cc1c(Cl)cc(N2CCOc3ncnc(N)c3C2=O)cc1Cl)CC(=O)O
InChIKey: JZLKRVMGHRFITJ-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.29, ALogP 3.26, HBA 6, HBD 2, PSA 118.64, QED 0.69
Compound (SMILES): COc1cccc2cc(C3=Nc4ccccc4SC(c4ccccc4)C3)oc12
InChIKey: GLRQMIQSZIKCBF-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.49, ALogP 6.8, HBA 4, HBD 0, PSA 34.73, QED 0.39
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4cccc(F)c4)CC3)c2)cc1
InChIKey: HEZVYNJVGLSNSY-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 419.46, ALogP 3.68, HBA 4, HBD 1, PSA 75.87, QED 0.68
Compound (SMILES): COc1cc(-c2ccc3c(n2)[C@H](C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIKey: DREWJJJKWOJZQM-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate after 15 mins in presence of [33P-ATP] by liquid scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.39, ALogP 3.64, HBA 7, HBD 0, PSA 82.37, QED 0.61
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: FTFRVHRVNAJZCB-FGZHOGPDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from recombinant human muscarinic M2 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 393.48, ALogP 2.98, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): CN(C)c1cccc(NC(=O)c2ccc(-c3ccccc3)c(CN3CCCCC3)c2)c1.Cl
InChIKey: IXTNTFGWZKASGR-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 413.57, ALogP 5.66, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC
InChIKey: GMLNYELUXRVLGZ-OSDQZAHSSA-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 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 330.47, ALogP 5.26, HBA 3, HBD 0, PSA 43.37, QED 0.2
Compound (SMILES): COc1cc(N2CCOc3ncnc(N)c3C2=O)ccc1C#CC(C)(C)CC(=O)O
InChIKey: VLPALRSKVABSQF-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 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.43, ALogP 1.96, HBA 7, HBD 2, PSA 127.87, QED 0.73
Compound (SMILES): COc1ccc(-c2cn3cc(-c4ccco4)cc(N)c3n2)cc1OC
InChIKey: QQRVZCCBIDXFGH-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 335.36, ALogP 3.86, HBA 6, HBD 1, PSA 74.92, QED 0.61
Compound (SMILES): CC1=C(CSC(=S)N2CC(C)OC(C)C2)C(=O)c2ccccc2C1=O
InChIKey: MGBPAERNLQLVCL-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 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 375.52, ALogP 3.51, HBA 5, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: YXVPZXJPVYCMMG-HIXWXFOZSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 4138.62
Compound (SMILES): OC(/C=C/c1ccccc1)CN(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1
InChIKey: OQHMWWPVYBQAHL-XNTDXEJSSA-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 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 479.46, ALogP 6.8, HBA 2, HBD 1, PSA 23.47, QED 0.36
Compound (SMILES): CN(C1CCN(CCCN2CCCc3c(ccnc3Nc3ccc(Cl)cc3)C2=O)CC1)S(C)(=O)=O
InChIKey: PSYQZHCUAWWHJY-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 520.1, ALogP 3.61, HBA 6, HBD 1, PSA 85.85, QED 0.57
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(NC(=O)c4ccc(OC(F)F)cn4)ccc3F)CCC[C@H]2S1(=O)=O
InChIKey: KUEMKDZBSBUMIV-OXQOHEQNSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.47, ALogP 2.62, HBA 6, HBD 3, PSA 124.48, QED 0.6
Compound (SMILES): Cc1c(S(=O)(=O)NC(C)(C)C)ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c1OC(F)F
InChIKey: NSAOHDFDPAPARQ-IYARVYRRSA-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 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 613.75, ALogP 5.51, HBA 7, HBD 3, PSA 134.69, QED 0.32
Compound (SMILES): COc1cc(-c2nnc(S(=O)(=O)N3CCC3)[nH]2)ccc1-c1cnc(OCC(C)C)c(Cl)c1
InChIKey: KHGMUIWVIUCUBB-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 477.97, ALogP 3.62, HBA 7, HBD 1, PSA 110.3, QED 0.53
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCCC6)CC3)c2c1
InChIKey: YOZKDYTZTOXPRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 = 146.01 nM (pChEMBL 6.840000152587891)
Descriptors: MW 492.67, ALogP 5.58, HBA 5, HBD 2, PSA 84.97, QED 0.27
Compound (SMILES): Fc1cccc(NC(=S)NCCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: RWCQWRZTEKRRCA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 332.49, ALogP 4.72, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): N#Cc1ccnc(N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1
InChIKey: ZZWKVXWBUYNXLF-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.8, ALogP 3.6, HBA 4, HBD 1, PSA 69.02, QED 0.91
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: HLQOIFRHFGXHDY-AZOCGYLKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1025.22
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)NCc1cn(Cc2ccccc2)nn1)C(=O)NO
InChIKey: CZFUAKQBXCVQHF-DOMZBBRYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 360.42, ALogP 1.05, HBA 6, HBD 4, PSA 121.17, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(-c2c[nH]c3ccc(-c4cncc(OC5CCNCC5)n4)cc23)cc1
InChIKey: YRKXZCVFINEWAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 438.45, ALogP 5.44, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)nc2)c2ccccc2O1
InChIKey: VZUWLKKPSZQUHU-LCODYBDSSA-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.51, ALogP 2.45, HBA 7, HBD 2, PSA 92.51, QED 0.64
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(N)(=O)=O)c(F)c2)CC1
InChIKey: UFGMALFUPFJAPP-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 capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 517.55, ALogP 3.51, HBA 5, HBD 3, PSA 117.42, QED 0.49
Compound (SMILES): COc1cc(OC)c2c(c1C(C)=O)OC(C)(C)[C@H](O)[C@@H]2O
InChIKey: FNBRRJMBTVMTJT-TZMCWYRMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 296.32, ALogP 1.47, HBA 6, HBD 2, PSA 85.22, QED 0.82
Compound (SMILES): Cc1cccc(CN2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)c1
InChIKey: IKUNQLFLXBIGIL-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.52, ALogP 3.52, HBA 3, HBD 1, PSA 31.4, QED 0.85
Compound (SMILES): O=C(N[C@H]1CCOC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: VIYPRJAMPKULOX-XTIMDYPVSA-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 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 434.5, ALogP 1.91, HBA 7, HBD 2, PSA 88.85, QED 0.64
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccccc3[N+](=O)[O-])O2)cc1
InChIKey: MHPVZCRBXYMPDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.41, ALogP 1.66, HBA 8, HBD 1, PSA 148.28, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#N
InChIKey: QFHMUOZJQAMEOC-ZDUSSCGKSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 291.33, ALogP 1.61, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2cc(F)ccc2O1
InChIKey: KUYMSRXPCRSGHT-RJHJHSSFSA-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 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 450.51, ALogP 3.2, HBA 6, HBD 2, PSA 79.62, QED 0.62
Compound (SMILES): C[C@@H](N[C@H]1CCCN(c2cccc(OC(F)(F)F)c2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: KOUIRXMKXKYCHY-QFZUCXBQSA-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 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 414.47, ALogP 6.06, HBA 3, HBD 1, PSA 24.5, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: VNGDFHCHTLGXAT-LUNNINKWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of FITC-GPMQSpTPLNG-OH binding to Plk1 PBD (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 90.12 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1830.31
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1N1CCCCS1(=O)=O)c(O)c2=O
InChIKey: SPQKOMZYUIKCAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.52, ALogP 1.21, HBA 8, HBD 2, PSA 130.83, QED 0.67
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(N)cc4)c3c2)n1
InChIKey: AHTFFUBCDIKLDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.48, ALogP 3.85, HBA 5, HBD 3, PSA 82.86, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)CS(=O)(=O)F
InChIKey: PUAFVTOCEGSAJG-CQJMVLFOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S constitutive proteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 613.8, ALogP 1.71, HBA 7, HBD 5, PSA 176.56, QED 0.12
Compound (SMILES): COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)ncn1-c1ccccc1
InChIKey: HMVGILOURREGCW-NOZRDPDXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 525.69, ALogP 2.78, HBA 7, HBD 1, PSA 88.93, QED 0.45
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2cccc(F)c2)c1
InChIKey: AEUXCRHXIFANPN-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 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.33, ALogP 3.88, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2Cl)cc1
InChIKey: ONZHGUMCMVWCPD-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full-length human SGLT2 expressed in CHO cells assessed as decrease in [14C]-methyl alpha-D-glucopyranoside uptake after 1 hr by liquid scintillation counting method
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 410.85, ALogP 1.16, HBA 7, HBD 5, PSA 119.61, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)Nc1cccc2ccccc12)B(O)O
InChIKey: OOQXYTZMZRYNJJ-GOTSBHOMSA-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 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 404.32
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIKey: PGZRCJXXOPPAOC-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 = 288.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.5, ALogP 4.37, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): NC1=NC(c2c(F)ccc(NC(=O)c3ccc(Br)cn3)c2F)(C(F)F)COC1
InChIKey: VIYMANLLXZUNSR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain in presence of FRET substrate
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 461.21, ALogP 3.22, HBA 5, HBD 2, PSA 89.6, QED 0.69
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3ccccc3C#N)CC2)ccc2c(C)cc(=O)oc12
InChIKey: NWIRGQYCKXNQHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells assessed as inhibition of serotonin-induced calcium mobilization preincubated for 25 mins followed by serotonin induction measured for 30 secs by aequorin-derived luminescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 459.55, ALogP 4.16, HBA 7, HBD 0, PSA 86.78, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccccc2)cc1
InChIKey: UWDGROJDEXNLBM-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.47, ALogP 4.38, HBA 5, HBD 1, PSA 83.91, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)N1N=C(c2cccc(F)c2F)CC1(O)C(F)(F)F
InChIKey: GNAQYKGESZKCBB-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 384.3, ALogP 3.39, HBA 3, HBD 1, PSA 52.9, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1
InChIKey: PBUFMZMUQKRGQZ-HXUWFJFHSA-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 = 990 nM (pChEMBL 6)
Descriptors: MW 428.56, ALogP 3.14, HBA 4, HBD 4, PSA 125.14, QED 0.4
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(Br)cc3)CC2)c1
InChIKey: FJRATRZCKRHGNF-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.39, ALogP 3.98, HBA 3, HBD 1, PSA 31.4, QED 0.76
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CC(F)(F)C2)c2ccccc12)C(F)(F)F
InChIKey: HCTASJAOJYRGPC-AWEZNQCLSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 605.65, ALogP 5.28, HBA 6, HBD 3, PSA 108.39, QED 0.29