lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(=O)C(CC2CCN(Cc3ccccc3)CC2)C(C)=O)c1
InChIKey: CHPNWZMYUOTTSE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 379.5, ALogP 4.39, HBA 4, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: UIRWGVLTPPSGEN-NDBXHCKUSA-N
Target: Opioid receptor homologue (SINGLE PROTEIN), Danio rerio
UniProt: A3QJX7
Assay: Displacement of [3H]DPN from zebrafish delta 1a opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 565.8 nM (pChEMBL 6.25)
Descriptors: MW 612.75, ALogP -0.18, HBA 8, HBD 6, PSA 196.95, QED 0.16
Compound (SMILES): CNCc1cc(C#N)cc(CCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: LZRIWRSTZKXHTC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of 10 uM H4B by hemoglobin capture assay
Measurement: Ki = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.41, ALogP 3.19, HBA 4, HBD 2, PSA 74.73, QED 0.76
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCCCCOc3cc(OS(=O)(=O)[O-])cc4oc(-c5ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c5)c(OS(=O)(=O)[O-])c(=O)c34)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: HQQQZZFVKUKQOG-UHFFFAOYSA-F
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1299.08
Compound (SMILES): COc1ccccc1CCc1nc2cc(-c3c(C)noc3C)ccc2n1CCN1CCOCC1
InChIKey: CXBBGOPKIOGUCX-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 460.58, ALogP 4.43, HBA 7, HBD 0, PSA 65.55, QED 0.39
Compound (SMILES): CCOc1cc(NC(=O)CCCCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2
InChIKey: YPCLGECGBCKRJH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 558.64, ALogP 6.26, HBA 7, HBD 3, PSA 145.82, QED 0.1
Compound (SMILES): Cc1[nH]nc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCN(C)CC3)n2)c1C
InChIKey: KIIJOTVRUKDROR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 462.56, ALogP 2.8, HBA 9, HBD 4, PSA 126.99, QED 0.42
Compound (SMILES): Cc1ccc(COc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIKey: CMEFAKXCRPHXQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 81000 nM (pChEMBL 4.0920000076293945)
Descriptors: MW 316.36, ALogP 3.98, HBA 5, HBD 1, PSA 70.83, QED 0.77
Compound (SMILES): C[C@H](c1ccccc1CN)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIKey: QNPVFTFSQQWDEN-GFCCVEGCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of 50% inactivated mouse Nav1.7alpha incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.46, ALogP 3.14, HBA 7, HBD 2, PSA 120.22, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se][Se]C[C@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)CC(C)C)cc1
InChIKey: SQEXWKCCTMLOMX-ZEQRLZLVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 666.67
Compound (SMILES): Cn1cc(-c2cc3c(cc2C(F)F)N(c2cc(N4CCOCC4)c4c(c2)n(C)c(=O)n4C)CCC3)cn1
InChIKey: WBUKZCOFHIPRBL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.57, ALogP 4.14, HBA 8, HBD 0, PSA 60.46, QED 0.41
Compound (SMILES): CCOP(=O)(OCC)C(CCCc1ccccc1)CSC(C)=O
InChIKey: REPHMPMKUHEYEJ-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 358.44, ALogP 4.92, HBA 5, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2cncnc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: SEBIUVSOPMKTJR-CYBMUJFWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.41, ALogP 0.74, HBA 9, HBD 0, PSA 92.93, QED 0.67
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3nnn(C4CCCC4)c3n2)cc1
InChIKey: KRIXACWMNODMEB-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 465.56, ALogP 4.53, HBA 9, HBD 2, PSA 123.92, QED 0.31
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1
InChIKey: DZOWZEWEGZNFOK-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 323.27, ALogP 4.53, HBA 3, HBD 0, PSA 52.37, QED 0.6
Compound (SMILES): COc1cccnc1Cn1ccc2nc(N)nc(NCc3cc(C)on3)c21
InChIKey: IEFMSURTOUNQEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.4, ALogP 2.37, HBA 9, HBD 2, PSA 116.91, QED 0.53
Compound (SMILES): C#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(C(C)C)cc2)n1
InChIKey: PIKBOZAQYIHUGC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 4886.52 nM (pChEMBL 5.309999942779541)
Descriptors: MW 366.45, ALogP 2.86, HBA 6, HBD 3, PSA 116.72, QED 0.31
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: HDTCSYZQKDPDHW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.56, ALogP 4.06, HBA 6, HBD 1, PSA 64.6, QED 0.56
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: BEWAPTMRQKYOSC-LDBRAYGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 470.4, ALogP 2.8, HBA 5, HBD 1, PSA 73.32, QED 0.74
Compound (SMILES): Cc1ccccc1Cc1nnc(Cc2nc3ccccc3[nH]2)o1
InChIKey: PJRIAEASQYXDCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.35, ALogP 3.44, HBA 4, HBD 1, PSA 67.6, QED 0.63
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](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: PSSHNJBEOFLBPN-FXRUNAACSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1061.39
Compound (SMILES): N#CC1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC(C3)CC2C4)C1
InChIKey: VSDIOQPZNDOJEN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 352.45, ALogP 3.89, HBA 2, HBD 0, PSA 44.1, QED 0.83
Compound (SMILES): CNC(=S)NCCc1cccc2ccc(OC)nc12
InChIKey: FPFPKUKYJJZJQT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 275.38, ALogP 1.88, HBA 3, HBD 2, PSA 46.18, QED 0.83
Compound (SMILES): N#Cc1ccc2c(c1)CN(C[C@@H]1C[C@H]1CNC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: ZCBXYIZYCUOYFO-FPOVZHCZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 384.48, ALogP 3.46, HBA 3, HBD 2, PSA 71.92, QED 0.71
Compound (SMILES): Nc1ncnc2c1c(Oc1ccc(F)c(Cl)c1)nn2CC1CCNCC1
InChIKey: NNQNLIXHDLUEKW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.82, ALogP 2.99, HBA 7, HBD 2, PSA 90.88, QED 0.73
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCCC(N)C3)c2n1
InChIKey: MHYXMWPAQOHZQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.11, ALogP 3.49, HBA 4, HBD 2, PSA 86.93, QED 0.68
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCCC(F)(F)F)cc1
InChIKey: XCOLFLWIXIBLIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 619.49, ALogP 6.34, HBA 7, HBD 1, PSA 93.53, QED 0.28
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)OCCCc1c[nH]cn1
InChIKey: UYMBIBLZLAJMQD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at H3 receptor (unknown origin)
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 404.3, ALogP 5.16, HBA 3, HBD 2, PSA 67.01, QED 0.53
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)n1
InChIKey: GJYYBRPTBQFCBQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 305.32, ALogP 3.41, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): CC(C)(C)c1cccc(-c2ccc(Oc3cccc(COc4ccccc4CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c3)cc2)c1
InChIKey: IEHHDCJODKNINL-UMSFTDKQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 705.74, ALogP 7.43, HBA 9, HBD 3, PSA 163.84, QED 0.05
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)cc1
InChIKey: VDYZJBVNSKNFOZ-LJAQVGFWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 565.61, ALogP 5.13, HBA 5, HBD 5, PSA 138.34, QED 0.16
Compound (SMILES): C=CS(=O)(=O)N1CCC[C@@H]1Cn1cc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21
InChIKey: OSAWFUCUZJNEID-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal His6-tagged BTK expressed in baculovirus Sf21 insect cells preincubated for 5 mins followed by LSNLYHQGKFLQT substrate addition after 30 to 60 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.49, ALogP 2.35, HBA 8, HBD 1, PSA 112.57, QED 0.66
Compound (SMILES): COc1cc(CCNc2nc(CCc3ccccc3)nc3sc(C(=O)O)c(C)c23)cc(OC)c1
InChIKey: KSWASNXABISKDF-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Competitive inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of UDP-4-aminosugar and 2 fold excess AcCoA as substrate by Ellman's method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 477.59, ALogP 5.15, HBA 7, HBD 2, PSA 93.57, QED 0.33
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C(=O)O)CO1
InChIKey: PFJXMROQYHTWLP-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 469.38, ALogP 4.19, HBA 5, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): O=c1c2[nH]c3ccccc3c2nc(SCCCC2CCCCC2)n1-c1ccccc1
InChIKey: VOQYUXKFFIQIAC-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.58, ALogP 6.32, HBA 4, HBD 1, PSA 50.68, QED 0.23
Compound (SMILES): Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cn[nH]c(=O)c12
InChIKey: XXDVOJXVRUJACY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 431.42, ALogP 3.7, HBA 5, HBD 2, PSA 104.91, QED 0.51
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CCCCC3)c12
InChIKey: SJZOSIMVHNPFLY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.29, ALogP 1.4, HBA 5, HBD 2, PSA 94.62, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/C=C/c4ccc(C)cc4C)cc3)ncc2F)c1
InChIKey: YWLSSYUAVNBZIZ-UKTHLTGXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 479.56, ALogP 7.01, HBA 5, HBD 3, PSA 78.94, QED 0.19
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)NC(=O)c1nc2ccc(Cl)cc2c(O)c1C
InChIKey: FBLFDJXIBWDYDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.87, ALogP 3.81, HBA 5, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): CC1(C(=O)O)CCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CC1
InChIKey: BPPSSSIVWFKTLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 538.53, ALogP 5.39, HBA 7, HBD 3, PSA 135.5, QED 0.31
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(F)cc4)c3c(=O)n12
InChIKey: DBWMLBRAKAXKTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 589.01, ALogP 4.4, HBA 9, HBD 1, PSA 142.31, QED 0.29
Compound (SMILES): C[C@H](NC(=O)c1cc(F)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: TUFAAIQZJVNIDX-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE from human EP4 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 398.37, ALogP 4.34, HBA 4, HBD 2, PSA 88.52, QED 0.64
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ncccc2O1
InChIKey: ZRQYLGIDTXZHEU-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at human alpha4beta2 nAChR expressed in GH4CL cells by whole-cell patch clamp method
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 220.27, ALogP 1.32, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): COc1cccc(C(=O)/C=C/c2cccnc2)c1
InChIKey: JATBCOCREUORID-BQYQJAHWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc2c1
InChIKey: UFPLITKEOZAOLA-QFIPXVFZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SPHK1 using sphingosine as substrate in presence ATP
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.57, ALogP 5.82, HBA 4, HBD 2, PSA 92.03, QED 0.26
Compound (SMILES): N#Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: PYZRZRBXQIKWBH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.47, ALogP 4.69, HBA 6, HBD 1, PSA 75.76, QED 0.54
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O[C@H]1CN[C@H](C(=O)O)C1
InChIKey: AMSPZKSXSPYIAJ-MFKMUULPSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainic acid from eGFP-fused recombinant rat full length GluK2 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 301.3, ALogP 1.73, HBA 4, HBD 3, PSA 95.86, QED 0.8
Compound (SMILES): CN(c1ccc2c(ccc(=O)n2C)c1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: HSXBCFYYZSGVMH-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 353.4, ALogP 2.24, HBA 5, HBD 0, PSA 83.17, QED 0.72
Compound (SMILES): Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cc1C(N)=O
InChIKey: HEBJGQDORMSDGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.41, ALogP 3.56, HBA 4, HBD 2, PSA 102.25, QED 0.68
Compound (SMILES): COc1ccc2cccc(C(CO)CNC(=O)CF)c2c1
InChIKey: UABQHOOBSITMAZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 291.32, ALogP 2.01, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): Cc1ccc(CS(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)cc1
InChIKey: HDNNQWNFMYYIPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase L100I mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 336.8, ALogP 2.67, HBA 4, HBD 1, PSA 71.93, QED 0.8
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(NC5CC6CCC5C6)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: AXUXZTJPDQPAER-VNLDLUEJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 439.52, ALogP 1.56, HBA 10, HBD 3, PSA 123.14, QED 0.55
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCCC(=O)N2CCN(Cc3ccccn3)CC2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: ZJQDDMLOLYZIRX-RCJYHHAWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FKBP12 expressed in Escherichia coli assessed as inhibition of FK506 mediated FKBP12 binding to calcineurin using serine/threonine phosphatase as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by biomol green dye based spectrophotometric method
Measurement: IC50 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1009.29
Compound (SMILES): CCN(CC)C1CCC(C)(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)CC1
InChIKey: ICQXQZUVCBUGLO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 460.64, ALogP 4.37, HBA 7, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): Cc1nnc(-c2cccc(CN3CCN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)CC3)n2)o1
InChIKey: KXGAQPJJCHWIRY-CVXIRMMQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta1 adrenergic receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 552.68, ALogP 3.79, HBA 8, HBD 2, PSA 107.62, QED 0.34
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCNC[C@@H]3C)nc3ccc(Cl)cc23)n[nH]1
InChIKey: REYHGZRMWPEZMQ-NSHDSACASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.86, ALogP 2.49, HBA 6, HBD 3, PSA 98.83, QED 0.64
Compound (SMILES): Cn1c(C#N)ccc1-c1c(F)cc(O)cc1F
InChIKey: QRFRTIUIJGMYDE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 234.21, ALogP 2.55, HBA 3, HBD 1, PSA 48.95, QED 0.82
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H](C2)C(=O)N1
InChIKey: CWJRAORYFGLJQT-RSGSHXSCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-2 from recombinant human delta opioid receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counter analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 663.78, ALogP -0.63, HBA 8, HBD 7, PSA 226.05, QED 0.2
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(N)cc2Cl)cc1
InChIKey: DCJCGOACDUCMOP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 316.83, ALogP 4.15, HBA 2, HBD 2, PSA 55.12, QED 0.84
Compound (SMILES): C[C@@H]1CN(C)CCN1c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: LHAWBHQZJPVJOJ-JOCHJYFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 625.75, ALogP 4.3, HBA 9, HBD 2, PSA 98.87, QED 0.33
Compound (SMILES): COC(=O)c1ccc(O)c(NC(=O)C(C)(C)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: XNTBPVTVUJMUPY-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.57, ALogP 5.69, HBA 5, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(C2CCC(F)(F)CC2)C1
InChIKey: AYBCRDPWFPGRPP-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 501.51, ALogP 3.11, HBA 6, HBD 2, PSA 100.09, QED 0.52
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(N)cc3)n2)c1
InChIKey: JUSMKRLXJZILHS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 386.42, ALogP 3.17, HBA 7, HBD 2, PSA 107.95, QED 0.51
Compound (SMILES): Cn1c2ccc(-c3ccc(-c4ccccc4)cc3)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: ZQEPMFUWIJNSHW-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.77, ALogP 7.75, HBA 6, HBD 1, PSA 68.92, QED 0.15
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](CCC(=O)NO)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: SOTWTSGQNFCYMB-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 438.48, ALogP 2.2, HBA 6, HBD 4, PSA 131.33, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC2CC2)[C@@H](O)[C@H]1O
InChIKey: TXEVEOUTGGOOQY-OPYVMVOTSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of EHMT2 (unknown origin) preincubated for 15 mins followed by SAM and biotinylated H3K9 peptide addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP -0.45, HBA 9, HBD 4, PSA 145.33, QED 0.57
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: LPAWQOQABGZKTI-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 581.8, ALogP 6.17, HBA 5, HBD 0, PSA 45.25, QED 0.18
Compound (SMILES): COc1ccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: IAJFEMUYYHFTCG-UUWRZZSWSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 684.73, ALogP 8.41, HBA 5, HBD 1, PSA 57.7, QED 0.19
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)ccc1=O
InChIKey: JQBSDZXMCJAJKM-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499.36, ALogP 3.49, HBA 8, HBD 2, PSA 119.28, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccccc5)cnc34)cccc2c1
InChIKey: PKASMGPCAKICHF-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 586.74, ALogP 7.44, HBA 6, HBD 2, PSA 83.98, QED 0.17
Compound (SMILES): Cc1nsc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIKey: DZXBVRHVPOKTJP-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 442.54, ALogP 2.38, HBA 8, HBD 1, PSA 95.86, QED 0.73
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(F)c3)nc12
InChIKey: VSQPKNTZIWYMIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 445.52, ALogP 4.08, HBA 7, HBD 1, PSA 72.92, QED 0.62
Compound (SMILES): NC(=O)CNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1
InChIKey: CPNDBLSLLPFVIV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate addition in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.79, ALogP 2.89, HBA 3, HBD 3, PSA 89.15, QED 0.68
Compound (SMILES): c1ccc(CN2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GXNHZZZWVGGZPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 3.67, HBA 6, HBD 0, PSA 50.08, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N2CCN(CCO)CC2)CC1
InChIKey: SJXGAPIUFWMIOV-RQNOJGIXSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 512.66, ALogP 4.57, HBA 8, HBD 2, PSA 92.67, QED 0.37
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cnn(C[C@H](C)O)c34)c(C)cn2)c1
InChIKey: LDZDGXRDBZXTCD-HNNXBMFYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 391.45, ALogP 4.37, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc(Br)cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ZNLYKUZOKWRAEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R/T790M double mutant (696 to 1022 residues) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 604.51, ALogP 4.48, HBA 9, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CCOCCOCCOCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N3)nn1
InChIKey: VDXWNRXEYNGPST-NBZOZPKRSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of biotinylated fibronectin from recombinant human integrin alpha5beta1 dark incubated for 3 hrs by solid-phase receptor binding assay
Measurement: IC50 = 101.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1078.22
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4ccccc4)ccnc3c2)cn1
InChIKey: LIKQMVIOUGAUAR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 300.37, ALogP 4.38, HBA 4, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): COc1ccc(CCNc2nc(NC(C)C)nc3ccccc23)cc1OC
InChIKey: ZHDADBWRFGGICV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 366.47, ALogP 4.12, HBA 6, HBD 2, PSA 68.3, QED 0.62
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc4ccccc34)c3c(N)ncnc32)C1
InChIKey: WAJKANXMXJLTKT-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.47, ALogP 3.58, HBA 6, HBD 1, PSA 89.93, QED 0.53
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCOCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: YALCLPZHBNPXEN-JOCHJYFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 524.62, ALogP 1.96, HBA 9, HBD 2, PSA 104.98, QED 0.31
Compound (SMILES): CCOC(=O)[C@@H]1C[C@H]1Cc1c(Br)cc(OC)c(OC)c1Br
InChIKey: FTAFLBDKDDVKGV-DTWKUNHWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 422.11, ALogP 3.97, HBA 4, HBD 0, PSA 44.76, QED 0.65
Compound (SMILES): CNc1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ncn1
InChIKey: AEWLPODVJHBAPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 471.87, ALogP 5.93, HBA 5, HBD 3, PSA 71.1, QED 0.31
Compound (SMILES): CCCCCCCCS(=O)(=O)Oc1ccc2c(C)cc(=O)oc2c1OS(=O)(=O)CCCCCCCC
InChIKey: LAVAXGPTSBTVAF-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 544.73, ALogP 6.24, HBA 8, HBD 0, PSA 116.95, QED 0.12
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CC[C@H](C)C3)[nH]c(=O)c2s1
InChIKey: RFLZSIWMZSNMIY-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 2.52, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(C(=O)O)cc1)C(=O)O
InChIKey: ADCBPOFFPQYZOO-QHGLUPRGSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 317.23, ALogP 0.45, HBA 5, HBD 5, PSA 158.15, QED 0.45
Compound (SMILES): Cc1cc(C)c2nc(CC(C)C)n(Cc3ccc(/C=C/CN4CCN(C(C)C)CC4)cc3)c2n1
InChIKey: DUTZUQGCTMPMBD-BQYQJAHWSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BUD0
Assay: Antagonist activity at mouse GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.68, ALogP 5.33, HBA 5, HBD 0, PSA 37.19, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: GAUNASWANMMAEJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 3.98, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): NC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C1CCCCC1
InChIKey: CAYJNBJPGBBDAS-WMZOPIPTSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 404.51, ALogP 2.29, HBA 5, HBD 3, PSA 127.32, QED 0.61
Compound (SMILES): COc1ccc2c(-c3ccnc(N)n3)c[nH]c2c1
InChIKey: UXLNLEOFOWUONW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 240.27, ALogP 2.22, HBA 4, HBD 2, PSA 76.82, QED 0.72
Compound (SMILES): Fc1ccc(-c2cnc(-c3cccc(-c4cnc(-c5c[nH]c6cc(OC(F)(F)F)ccc56)[nH]4)c3)[nH]2)cc1
InChIKey: QKJJRVWABJXAAT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing human APP K595N/M596L double mutant assessed as decrease in amyloid beta 42 and amyloid beta 40 level after overnight incubation by ELISA method
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 503.46, ALogP 7.32, HBA 3, HBD 3, PSA 82.38, QED 0.22
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: XNWVPLWFFIGCKG-DHGKCCLASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase-a in presence of varying levels of glucose-1-phosphate and constant concentration of glycogen and AMP preincubated for 15 mins with AMP and glycogen followed by glucose-1-phosphate addition by Lineweaver-Burk plot method
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 305.33, ALogP -0.44, HBA 6, HBD 5, PSA 124.62, QED 0.52
Compound (SMILES): COc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc(Cl)c(OC)c2)CCC3)cc1
InChIKey: XSWJWWVDXNLZDV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 543.49, ALogP 8.1, HBA 5, HBD 0, PSA 36.28, QED 0.22
Compound (SMILES): COc1cc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)ccc1CC(C)C
InChIKey: CKEABWRPTDPXLO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.59, ALogP 5.21, HBA 4, HBD 1, PSA 59, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MJXPADHMIIVDLB-BETGVLFBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1034.28
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(OC)c(F)c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: JCKCNGWRVGOVOL-KNQAVFIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in LTA-stimulated IL6 production pretreated for 30 mins followed by LTA stimulation after 5 hrs by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 440.48, ALogP 2.84, HBA 7, HBD 5, PSA 115.74, QED 0.35
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1ccc(Cl)c(Cl)c1
InChIKey: GMTIUIOUEZNLMW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.31, ALogP 3.58, HBA 7, HBD 0, PSA 70.53, QED 0.47