lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nn23)cc1
InChIKey: TVBANCDFRJJEKJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: In Vitro Kinase Assay: MNK1 and MNK2 inhibitor activity was determined using recombinant kinase domains expressed in E. coli. MNK1 and MNK2 were expressed as GST fusion proteins and the GST tag was removed using PreScission protease. After concentration to 10-15 mg/ml the proteins were flash frozen in liquid nitrogen and stored at −80° C. MNK1 and MNK2 were activated using recombinant ERK2 which was activated using a constitutively active mutant of MEK1, both ERK2 and MEK1 were expressed in E. coli as N-terminally his tagged proteins. Recombinant ERK2 was activated by incubating 11.3 μM of the kinase with 1 μM MEK1 and 100 μM ATP. This reaction mixture was then used immediately for the activation of the MNKs. The activation of the MNK1 was performed by incubating 5.0 μM of MNK1 with 0.3 μM of activated ERK2 and 500 μM ATP at 30° C. for 6 hours. The activation of MNK2 was performed by incubating 50 μM of MNK2 with 3.0 μM of activated ERK2 and 500 μM ATP at 30° C. for 2 hours. The activated MNKs were stored at −20° C. until required for assay.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 408.47, ALogP 2.98, HBA 6, HBD 1, PSA 86.32, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccccc1
InChIKey: SHAVBJGAKXYWNS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 491.01, ALogP 5.7, HBA 4, HBD 1, PSA 62.54, QED 0.32
Compound (SMILES): COc1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)ccc1O
InChIKey: KMDMVAOTISXADM-LCYFTJDESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20s immunoproteasome beta2 trypsin-like activity in human spleen using Boc-Leu-Arg-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 326.38, ALogP 2.66, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3cccnc3F)cn2)s1
InChIKey: ZWYULROZPYMBJF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalytic domain expressed in Baculovirus infected Sf9 insect cells using FAM-cGMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 469.55, ALogP 5.25, HBA 6, HBD 1, PSA 74.77, QED 0.36
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(C(F)(F)F)c1
InChIKey: SMJPJSDEOFDSNC-UYAOXDASSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 489.49, ALogP 3.38, HBA 6, HBD 1, PSA 84.4, QED 0.54
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1ccc(-c2ccccc2)cc1)NO
InChIKey: OXWJYPZJWHSXBJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 372.47, ALogP 4.2, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): O=C(COC(=O)Cc1ccc(O)cc1)NCc1cnc2scc(-c3ccc(Br)cc3)n12
InChIKey: NSPVLKRZBQKRAQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in kynurenine production using L-tryptophan incubated for 60 mins by Ehrlich's reagent based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.37, ALogP 3.93, HBA 7, HBD 2, PSA 92.93, QED 0.38
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2n1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: ONNRPGIJCQHYTJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.74, ALogP 4.58, HBA 3, HBD 1, PSA 41.03, QED 0.67
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3C(F)(F)F)ccc12
InChIKey: UAPXUHOOTIJCEZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.89, ALogP 5.14, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1
InChIKey: KHUCESLAHQBKOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 450.58, ALogP 3.13, HBA 5, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](OC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@@H](N)Cc1ccccc1)C(C)(C)C.Cl.Cl
InChIKey: KDXKVOHQSDQPTJ-JWNSJVFJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease assessed as decrease in viral replication in human MT2 cells after 4 days by luciferase reporter gene assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 704.87, ALogP 4.61, HBA 10, HBD 4, PSA 174.21, QED 0.11
Compound (SMILES): COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H](NC(=O)C(C)(F)F)C(C)C)cn1
InChIKey: GDLMXSZEDBKHNY-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.53, ALogP 5.48, HBA 6, HBD 1, PSA 78.27, QED 0.32
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(C#N)cc1Cl)c1cnc(C2CC2)nc1
InChIKey: VJZCEJWGTIWTDB-GTNSWQLSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 4.1 nM (pChEMBL 8.38700008392334)
Descriptors: MW 420.85, ALogP 4.16, HBA 5, HBD 1, PSA 87.9, QED 0.73
Compound (SMILES): O=C(c1ccccc1)N1CC(c2cccc3ccccc23)Oc2ccccc21
InChIKey: QAQNIHQLRYWVPN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.43, ALogP 5.62, HBA 2, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): COC(=O)c1ccc(OCCCCCCCCCCCCC[n+]2cccc3ccccc32)cc1F.[Br-]
InChIKey: LUZFOAJBODGJIE-UHFFFAOYSA-M
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.64, ALogP 7.42, HBA 3, HBD 0, PSA 39.41, QED 0.12
Compound (SMILES): CC(C)=CCC/C(C)=C/CCn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: YBGYJINSIKVFSV-GPZOHOMCSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of [14C]-IPP by liquid scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.33
Compound (SMILES): O=C(NCc1ccc2[nH]ccc2c1)c1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: SSRPOOGNOBDKBD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 366.37, ALogP 3.62, HBA 3, HBD 2, PSA 62.71, QED 0.57
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1
InChIKey: YANMAYXRYFBUGD-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 489.63, ALogP 2.78, HBA 9, HBD 2, PSA 94.45, QED 0.49
Compound (SMILES): COc1cc2c(NC3CCC34CCN(C)CC4)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: FWEMDGGXZBEQDX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 518.7, ALogP 5.96, HBA 7, HBD 1, PSA 63, QED 0.35
Compound (SMILES): CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: FBUYSZWFYRBPBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 463.54, ALogP 5.18, HBA 7, HBD 1, PSA 71.76, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(CCN)cc2)cc1.Cl
InChIKey: VQDWLKMKOYOBFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 5757 nM (pChEMBL 5.239999771118164)
Descriptors: MW 227.31, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CSc1ccc(Cl)cc1Cn1cc(Cl)cc(C(N)=O)c1=N.Cl
InChIKey: SQJOZOAZZKYZCR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1B-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 342.25, ALogP 3.14, HBA 4, HBD 2, PSA 71.87, QED 0.84
Compound (SMILES): COc1c(C(=O)O)cccc1C(=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: KJHFFJDJSGIVMD-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of His-tagged human APE1 expressed in Escherichia coli M15 assessed as reduction in cleavage of 26 mer substrate to 13 mer products pre-incubated for 30 mins before substrate addition for 15 mins using 5' end [32P] AP site containing 26 mer oligonucleotide by polyacrylamide gel electrophoresis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 354.19, ALogP 3.63, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): O=C(Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)c1cccc(OC(F)(F)F)c1
InChIKey: IHRPXVIHDVXMTG-WOJGMQOQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AchE in albino LACA mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins measured for 2 mins by Ellman's method
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 424.37, ALogP 5.63, HBA 4, HBD 0, PSA 52.6, QED 0.31
Compound (SMILES): N#CC1CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: GWTFJTMAIBMVQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 435.5, ALogP 2.81, HBA 5, HBD 0, PSA 80.54, QED 0.74
Compound (SMILES): CNC(=O)c1ccc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)cn1
InChIKey: MUJXZEDIWKGKQD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 510.6, ALogP 3.78, HBA 7, HBD 1, PSA 102.24, QED 0.45
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(c5ccc(OC)cc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: UABKCYLRNZNMSQ-RXLVGJJOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 572.83, ALogP 8.84, HBA 4, HBD 0, PSA 52.6, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCN4CCC(C)CC4)cc3o2)cc1OC
InChIKey: FOLOPRQMYBGKRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 437.54, ALogP 4.98, HBA 6, HBD 0, PSA 61.14, QED 0.46
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)(C)C)c3n2)C[C@H]1F
InChIKey: CPHKKAZXAJOGRP-CHWSQXEVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 457.51, ALogP 1.9, HBA 10, HBD 2, PSA 115.02, QED 0.54
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)CC(=O)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: DONMHBXJADCGNZ-VRCXFTSZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1927.89
Compound (SMILES): COc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: JVDKETQDDJSJQE-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.58, ALogP 4.65, HBA 5, HBD 1, PSA 91.84, QED 0.4
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccccc3N)ccc21
InChIKey: MEJYJNPWPOLTPU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 68210 nM (pChEMBL 4.170000076293945)
Descriptors: MW 476.55, ALogP 3.6, HBA 5, HBD 3, PSA 96.69, QED 0.36
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(-c3ccccc3)n2)cc1
InChIKey: RAOKFKHTIMOJKW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 320.4, ALogP 3.12, HBA 4, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5cc6ccccc6s5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: PJGLVISREDIKJM-XJMRGYOESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 567.7, ALogP 4.81, HBA 6, HBD 2, PSA 77.84, QED 0.55
Compound (SMILES): CN1[C@H](C(=O)O)[C@H](O)[C@@H]1CO
InChIKey: AYHXEENBBSMYFH-VAYJURFESA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Aspergillus niger
UniProt: P56526
Assay: Inhibition of Aspergillus niger alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 1 hr followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 64620 nM (pChEMBL 4.190000057220459)
Descriptors: MW 161.16, ALogP -1.89, HBA 4, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S
InChIKey: GCRBQKXOMBELDV-GHXNOFRVSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 332.41, ALogP 2.84, HBA 4, HBD 2, PSA 73.4, QED 0.67
Compound (SMILES): COCCNC(=O)c1sc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C
InChIKey: FHQSWODBXWTROI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 581.6, ALogP 4.8, HBA 8, HBD 3, PSA 131.54, QED 0.18
Compound (SMILES): COc1ccc2c(c1)c(CCNCc1cc(OC(F)(F)F)ccc1F)cn2C
InChIKey: PFZFOYPSSMZOAZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb80-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 80400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 396.38, ALogP 4.56, HBA 4, HBD 1, PSA 35.42, QED 0.47
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: UGPDJIJFANODJH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human partial length FLT3 D835Y mutant (Q580 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.54, ALogP 2.87, HBA 8, HBD 1, PSA 75, QED 0.7
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncc3cc(-c4cccc(N)c4)ccc3n2)c1
InChIKey: SEHQIYYVBYIWNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 4.58, HBA 5, HBD 3, PSA 92.93, QED 0.46
Compound (SMILES): CC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: HOXJALLOIZYNAG-KJYGRYRSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1864.28
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)cc1
InChIKey: LMASTTSQUHZWAS-YPKPFQOOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2290.4 nM (pChEMBL 5.639999866485596)
Descriptors: MW 434.89, ALogP 2.2, HBA 6, HBD 3, PSA 130.72, QED 0.62
Compound (SMILES): CCN(C(C)=O)[C@H]1c2ccccc2N(C(=O)c2ccccc2)[C@H]2CCC[C@@H]12
InChIKey: BVMIUSZMZXBNPA-HJNYFJLDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.47, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CC(C)(C)[C@@H](CNS(=O)(=O)c1cccnc1)NC(=O)Nc1nc(Cl)c(Cc2ccccc2)n(CC(=O)Nc2cc(F)ccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: ULTNKFWTRDUFIT-WJOKGBTCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype-1a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in presence of co-factor 2K-NS4A by fluorescence assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 921.35, ALogP 5.31, HBA 11, HBD 5, PSA 227.42, QED 0.09
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cnoc1)OCc1ccccc1
InChIKey: NPFRJGYRTKQJIK-SFHVURJKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 3.15, HBA 5, HBD 2, PSA 93.46, QED 0.67
Compound (SMILES): CCN1CCN(S(=O)(=O)c2cnc3ccc(-c4ccc(OC)nc4)nn23)CC1
InChIKey: XEGVOZOZXKONLU-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.48, ALogP 1.13, HBA 8, HBD 0, PSA 92.93, QED 0.63
Compound (SMILES): O=c1oc(-c2c(F)cccc2F)nc2cc(C(F)(F)F)ccc12
InChIKey: XAWFWAWHYUKPSF-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor/factor 7a (unknown origin)-induced factor 10 activation using S-2765 as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.21, ALogP 4.15, HBA 3, HBD 0, PSA 43.1, QED 0.63
Compound (SMILES): O=C(Cc1ccc(F)cc1)n1c(=O)oc2ccccc21
InChIKey: SJENDTWHFBMRPO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.25, ALogP 2.62, HBA 4, HBD 0, PSA 52.21, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)CN(C(=O)c1cccc(Cl)c1)C(=O)C2)c1ccccc1
InChIKey: HXSIJHFGWIQULU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 0.02836 nM (pChEMBL 10.550000190734863)
Descriptors: MW 404.85, ALogP 4.32, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CCCCCCCCCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: WSPCNBULOYNLKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 398.55, ALogP 4.01, HBA 5, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ONUUGLJKQIIBGJ-ILOBPARPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 916.06, ALogP 0.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CCN1CCC(Oc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIKey: ICBZKFXPIBGECC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.59, ALogP 4.92, HBA 9, HBD 1, PSA 93.88, QED 0.39
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@@](O)(C3CCCCC3)CC1)N2
InChIKey: JEMZAKZZKHRMHZ-MEMLXQNLSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 400.55, ALogP 4.18, HBA 5, HBD 4, PSA 90.04, QED 0.61
Compound (SMILES): NCc1ccc(NC(=O)c2c([O-])ccc[n+]2Cc2nccn2Cc2ccccc2)cc1
InChIKey: DMRCMJXUFJLJKH-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.48, ALogP 2.05, HBA 5, HBD 2, PSA 99.88, QED 0.45
Compound (SMILES): C#CCN(CCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C)cc1
InChIKey: JSLYSBVDVNJMLV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 7381 nM (pChEMBL 5.130000114440918)
Descriptors: MW 361.44, ALogP 4.01, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): CC(=O)c1ccc2c(c1)C(c1ccccc1)=NC(C)C(=S)N2
InChIKey: FBHNQXAHIJHHMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.41, ALogP 3.87, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(-c3ccc(F)cc3)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: GJMKLVMUZOHXST-YHZWXPKMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 610.6, ALogP 7.12, HBA 4, HBD 1, PSA 87.15, QED 0.27
Compound (SMILES): Cl.O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccccn1
InChIKey: NRXDAORSNRROBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 374.49, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(O)cc5)cnc4cn3)cc2)CC1
InChIKey: KJZWOUQMPQCYIK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.49, ALogP 3.07, HBA 6, HBD 1, PSA 91.04, QED 0.53
Compound (SMILES): O=C(O)CCCCc1cc2cc(C(=O)Nc3noc(Cc4ccc(F)cc4)n3)ccc2c(=O)n1-c1ccc(F)cc1
InChIKey: WHRRZXGUXYUDRA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in HEK cells assessed as inhibition of DK-PGD2-mediated attenuation of forskolin-induced cAMP accumulation preincubated for 10 mins followed by forskolin stimulation measured after 10 to 60 mins by ELISA based chemiluminescence assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 558.54, ALogP 5.29, HBA 7, HBD 2, PSA 127.32, QED 0.22
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C
InChIKey: DNJCVQUIWDJJHH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 375.47, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)N(C)C(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: RZRJWNWBJFDZHS-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 478.98, ALogP 3.52, HBA 8, HBD 0, PSA 67.26, QED 0.59
Compound (SMILES): N#CSCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CGYJDWIDGOEQQA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BuChE assessed as enzyme-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 325.48, ALogP 4.91, HBA 4, HBD 1, PSA 48.71, QED 0.58
Compound (SMILES): O=C(CCCCCCNCc1ccccc1)NO
InChIKey: SNLPPFAZSJSJSF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 250.34, ALogP 2.23, HBA 3, HBD 3, PSA 61.36, QED 0.36
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OC(CO)CN3S(C)(=O)=O
InChIKey: LEGFVEQZPWXYTI-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.5, ALogP 2.82, HBA 6, HBD 2, PSA 109.08, QED 0.62
Compound (SMILES): Nc1c2c(nc3cc(Br)ccc13)CCC(C(=O)NCCc1ccccc1)C2
InChIKey: XWHXBDJVKUBUPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.34, ALogP 4.04, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): Cc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCC(F)(F)F
InChIKey: ATAZIWXKOZRZRN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.4, ALogP 3.63, HBA 6, HBD 1, PSA 92.83, QED 0.62
Compound (SMILES): O=C1CCc2cc(OCCN3CCCC3)ccc21
InChIKey: CUBOQLNNPSGSHP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 245.32, ALogP 2.29, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1ccccc1I
InChIKey: XHZQGDGRKRIAEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 486.38, ALogP 3.11, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): OC1CN(C2CCN(Cc3ccccc3)CC2)CCc2ccccc21
InChIKey: JJQHQYUSNRGYRJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 336.48, ALogP 3.24, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): C[C@@H]1SC(c2ccc(-c3ccccc3)cc2)=N[C@H]1Cc1c[nH]cn1
InChIKey: QVXAHGDCGJXOPS-LIRRHRJNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A (unknown origin) receptor after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 333.46, ALogP 4.57, HBA 3, HBD 1, PSA 41.04, QED 0.76
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc(-c3c(C)noc3C)cc2)n1
InChIKey: DITJTRMRKAMYBI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 390.42, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc(F)cc1
InChIKey: MGGSPNAPOBJNCP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 5.19, HBA 4, HBD 1, PSA 62.54, QED 0.35
Compound (SMILES): COC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIKey: WNPOXOGRLMLJCX-NTUHNPAUSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC assessed as stimulation of Vgamma9 Vdelta2 T cells incubated for 3 days and measured after 11 days post compound removal by flow cytometry
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 327.32, ALogP 2.35, HBA 5, HBD 2, PSA 84.86, QED 0.41
Compound (SMILES): CCc1cc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cnc2[nH]1
InChIKey: BSJSPQRAFBNSLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 412.9, ALogP 4.64, HBA 4, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): CN1CCN(CC(OC(=O)c2ccc3c(c2)OCO3)c2ccccc2)CC1
InChIKey: CFOXFRAOQLQYIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Induction of human recombinant N-terminal GST tagged-ULK1 (1 to 649 residues) kinase activity expressed in baculovirus infected insect Sf9 cells using MBP as substrate after 60 mins by ADP-glo assay
Measurement: EC50 = 54.84 nM (pChEMBL 7.260000228881836)
Descriptors: MW 368.43, ALogP 2.56, HBA 6, HBD 0, PSA 51.24, QED 0.76
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
InChIKey: PCRGCILEQFHDCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma LBD (unknown origin) expressed in HEK293 cells assessed as receptor transactivation after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.39, ALogP 3.65, HBA 8, HBD 0, PSA 125.95, QED 0.18
Compound (SMILES): CCc1cc(-c2ccoc2)nc(N2CCN(C)CC2)n1
InChIKey: GOZPYYFAYISDDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 272.35, ALogP 2.05, HBA 5, HBD 0, PSA 45.4, QED 0.86
Compound (SMILES): O=C1C(=NN(c2ccccc2)c2ccccc2)c2ccccc2N1Cc1ccccc1
InChIKey: VEYPYXVQKRCCJE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 403.49, ALogP 5.78, HBA 3, HBD 0, PSA 35.91, QED 0.4
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4c(Cl)cncc34)nn2C2CCOCC2)C1
InChIKey: QRHSMFNSBKWHNZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 410.91, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(-c2cnccn2)c1)n1cnc2c(N)ncnc21
InChIKey: OVBFLRIIVSVWRZ-SUMWQHHRSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 375.44, ALogP 2.42, HBA 8, HBD 2, PSA 115.63, QED 0.53
Compound (SMILES): Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC5CC5)c(F)c4)CC3)c(C(N)=O)c2)c1
InChIKey: RLYNPAMOHZXNII-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.55, ALogP 3.48, HBA 6, HBD 1, PSA 99.68, QED 0.52
Compound (SMILES): Nc1cc(OCCCNC(=O)c2ccc(S(=O)(=O)F)cc2)ccn1
InChIKey: OUEDRONOCICJBQ-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 88100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 353.38, ALogP 1.52, HBA 6, HBD 2, PSA 111.38, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3c(F)cccc23)CC1
InChIKey: KKFMQXKEUUYQGQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.5, ALogP 6.05, HBA 3, HBD 1, PSA 65.54, QED 0.33
Compound (SMILES): CCC(C)N(CC)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1
InChIKey: QNIPMHRRIOPYBI-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 340.47, ALogP 3.99, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)cc3)n2)cc1
InChIKey: AJYBUOXOQNLPET-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.41, ALogP 3.32, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1ccc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)C2)cc1
InChIKey: UUHWUZKGTKYLGH-MIWRREBKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 525.64, ALogP 3.9, HBA 5, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(CNS(C)(=O)=O)CC2)n1
InChIKey: YHLKSPPWAFZVNS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 552.61, ALogP 1.76, HBA 11, HBD 1, PSA 127.6, QED 0.44
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccccc4Br)cc3)ccc12.[Br-]
InChIKey: HGSMDYBCEIXINY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 437.31, ALogP 4.78, HBA 3, HBD 0, PSA 43.32, QED 0.33
Compound (SMILES): Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C([C@H]1CC[C@H](C)CC1)NC2=O
InChIKey: PNTBFOBXKXSPLI-IRJFHVNHSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTHR1 expressed in HKRKB7 cells assessed as accumulation of intracellular cAMP after 20 mins by enzyme immunoassay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 517.7, ALogP 2.88, HBA 5, HBD 2, PSA 125.17, QED 0.6
Compound (SMILES): N#C/C(=C\c1cccs1)c1nc2ccccc2s1
InChIKey: PEKXLUSHRAEUAI-CSKARUKUSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 92570 nM (pChEMBL 4.03000020980835)
Descriptors: MW 268.37, ALogP 4.42, HBA 4, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): Cn1cc(NC(=O)Cn2ccc(-c3ccccn3)n2)cn1
InChIKey: VICQZHCZTHFQBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 282.31, ALogP 1.32, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2c(-c3cccs3)nc3ccc(Br)cn23)cc1
InChIKey: PUSUWSQYMQZASP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18506
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 470.39, ALogP 6.26, HBA 5, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): CCC(C(=O)O)S(=O)(=O)c1ccc(OCc2cccc(-c3c(C)cc(OC)cc3C)c2)cc1
InChIKey: POMFGSUXVORAAJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.57, ALogP 5.19, HBA 5, HBD 1, PSA 89.9, QED 0.46
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1Cl)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: JLGSTYJZLURPGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 430.9, ALogP 3.61, HBA 6, HBD 1, PSA 82.91, QED 0.44