lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ccccn3c2=O)cc1Cl
InChIKey: VDYYOMUFIFXEEZ-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 344.8, ALogP 2.34, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)COC)c2=O)nc1
InChIKey: DJXGDBDTYQAVGM-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 566.64, ALogP 2.54, HBA 13, HBD 1, PSA 163.97, QED 0.28
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)c1ccccc1.Cl.Cl
InChIKey: FFQVKTCXABDWBR-RYYFUXLTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 744.85, ALogP 5.01, HBA 8, HBD 4, PSA 174.64, QED 0.17
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(CC2CC2)n1
InChIKey: DCJOGKZTODMTKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 103.2 nM (pChEMBL 6.989999771118164)
Descriptors: MW 293.41, ALogP 2.09, HBA 4, HBD 2, PSA 67.15, QED 0.87
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(n2)Nc2cc(Cl)cc(c2)CCCCOCCN3)n1
InChIKey: SEWADTGOHXMXQV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 443.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.88, ALogP 5.11, HBA 7, HBD 2, PSA 84.85, QED 0.52
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: VMMUKEVOXVFKOG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 310.32, ALogP 3.1, HBA 4, HBD 0, PSA 33.95, QED 0.87
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: HLGJNEFOSUCSDA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MEC from recombinant human A3R expressed in CHO cell membranes
Measurement: Ki = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 603.64, ALogP 4.31, HBA 12, HBD 3, PSA 179.8, QED 0.15
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(=O)n(C(C)C)c4n3)C2)cc1
InChIKey: IHOAWPUMJLGVEZ-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins under thiol free condition by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.53, ALogP 3.05, HBA 7, HBD 2, PSA 109.22, QED 0.6
Compound (SMILES): FC(F)(F)Sc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: RAPGDNCSRYGONO-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.44, ALogP 4.4, HBA 5, HBD 3, PSA 65.63, QED 0.57
Compound (SMILES): C=CCn1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21
InChIKey: NDKRPGSLADIGBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 15.36 nM (pChEMBL 7.809999942779541)
Descriptors: MW 525.66, ALogP 5.16, HBA 8, HBD 2, PSA 87.55, QED 0.2
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4c(F)cccc4n3)C2)cc1
InChIKey: CIECLIQCGMZLNI-MRXNPFEDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.43, ALogP 3.22, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): Cc1cc(C)c(F)c(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: LWNUDUXWEITSMR-IBGZPJMESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.58, ALogP 4.09, HBA 7, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(F)cc2)n1
InChIKey: PBKXUDVGCDOVKQ-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 1597 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.38, ALogP 2.44, HBA 5, HBD 1, PSA 86.09, QED 0.86
Compound (SMILES): CC(C)(O)CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12
InChIKey: BGPNNQWYDHRLHD-QUZZAMIASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured by ELISA
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 614.56, ALogP 5.18, HBA 5, HBD 2, PSA 96.36, QED 0.35
Compound (SMILES): CCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIKey: OMYCGFXMCDDHSG-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 560.68, ALogP 3.99, HBA 11, HBD 1, PSA 145.51, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)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](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: UWNAMJVFMQXNFA-IIWMTREJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at NPY4R (unknown origin) by CRE-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4220.69
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(CN3CCCCCC3)c21
InChIKey: SZOUZBQVJGDPST-CEEYLBACSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human PBMC cells assessed as increase in IFNp by electrochemiluminescence assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 729.93, ALogP 5.44, HBA 11, HBD 0, PSA 117.46, QED 0.17
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N(CC)CC)cn2)c1OC
InChIKey: GSBQFXAPINJTFG-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase reporter gene assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 518.58, ALogP 2.88, HBA 9, HBD 3, PSA 151.33, QED 0.37
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1cccc(Cl)c1Cl
InChIKey: GOPANVYUCBIIFM-KTQMALBNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 462.38, ALogP 7.94, HBA 1, HBD 2, PSA 53.09, QED 0.23
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: XJSGAZQHWZKYFW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 641.84, ALogP 5.98, HBA 9, HBD 4, PSA 130.16, QED 0.11
Compound (SMILES): O=C1COc2cccc(c2)-c2cncc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)N1
InChIKey: MUQFTBHLXJOYBZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.47, ALogP 4.56, HBA 6, HBD 3, PSA 121.47, QED 0.31
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H]6OC(C)(C)OC[C@@]6(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QSOINUFDMMDDSM-ANRHJZJOSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.78, ALogP 7.86, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)ncnc54)[C@H](F)[C@@H]3OP(=O)(O)OC[C@H]2O1
InChIKey: XUVCLYQLZVZISM-JMMIKBGYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING in human THP-1-Dual cells assessed as induction of type I IFNs by measuring stimulation of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 645.39, ALogP 0.49, HBA 18, HBD 4, PSA 263.43, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cc[nH]n4)nc23)cc1
InChIKey: SDFNLJHDZXQOCL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 317.39, ALogP 5.18, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2nnnn2Cc2ccccc2)C(=O)c2ccccc2C(F)(F)F)cc1
InChIKey: MEWDNULKAXEKII-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 510.48, ALogP 3.7, HBA 7, HBD 2, PSA 113.24, QED 0.28
Compound (SMILES): COCCOc1nc2c(c(OC(C)C)n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: HDQHDMKXYCVUAO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 1316 nM (pChEMBL 5.880000114440918)
Descriptors: MW 445.52, ALogP 3.02, HBA 8, HBD 2, PSA 114.24, QED 0.6
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3ccccc3F)cc2o1
InChIKey: NDVPQFRLAVITSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 458.53, ALogP 4.83, HBA 5, HBD 0, PSA 45.92, QED 0.37
Compound (SMILES): CCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIKey: YBWWKUHCOLJULU-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.52, ALogP 3.94, HBA 6, HBD 2, PSA 90.98, QED 0.59
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC4)c3)cc12
InChIKey: BZYXCQMNUAOYSF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.55, ALogP 4.08, HBA 6, HBD 2, PSA 90.04, QED 0.46
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc(Cl)c(Cl)c1
InChIKey: IYGMYRVTLCSARN-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 561.49, ALogP 7.97, HBA 4, HBD 2, PSA 67.43, QED 0.2
Compound (SMILES): Brc1ccc(OCCOc2nc3ccccc3s2)cc1
InChIKey: ULWJVHLTBAMOOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.24, ALogP 4.52, HBA 4, HBD 0, PSA 31.35, QED 0.63
Compound (SMILES): COc1cccc2nc(Nc3cccc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3)ccc12
InChIKey: ICTHETAEMVJBRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 517.51, ALogP 6.75, HBA 6, HBD 2, PSA 81.07, QED 0.26
Compound (SMILES): O=C(Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N4CCOCC4)cc3o2)cc1)N1CCOCC1
InChIKey: BBWSYYZZFZXAFC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 496.47, ALogP 2.83, HBA 9, HBD 1, PSA 127.98, QED 0.58
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccccc2)cc1
InChIKey: SRTYHQRWBHEEEC-GXPOVIRGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 663.78, ALogP 5.72, HBA 7, HBD 3, PSA 137.72, QED 0.1
Compound (SMILES): COc1cccc(-c2cc3ccc(O)cc3oc2=O)c1
InChIKey: OUWCJEVIJWQBGU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3cc4ccccc4cn3)C2)cc1
InChIKey: OANGEVCXQHVZRE-OAQYLSRUSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 402.5, ALogP 4.3, HBA 4, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): CCN(C)C(=O)OCC1CCN(C2Cc3ccccc3C2)CC1
InChIKey: CZEZFKJJTGHHLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.44, ALogP 2.95, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): O=C(NO)[C@H]1CCCN1S(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: GBOSZSDEEVHWPB-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 370.43, ALogP 1.74, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccccc4)cc23)c1F
InChIKey: BHOGNQWZPHBPIT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 456.47, ALogP 4.29, HBA 5, HBD 2, PSA 104.81, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3OC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: LKEFVRSHLPQXBX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 644.53, ALogP 8.5, HBA 4, HBD 0, PSA 52.6, QED 0.18
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ccccn4)CC3)cc2C1=O
InChIKey: JLHMEGWPLLZUIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 2.3, HBA 5, HBD 0, PSA 48.91, QED 0.72
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)nc2n1
InChIKey: VVLZQGKYKPYFDM-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 361.79, ALogP 1.43, HBA 7, HBD 1, PSA 90.52, QED 0.74
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: NPEZMFOCOQTURC-GOSISDBHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.51, ALogP 4.43, HBA 3, HBD 3, PSA 95.66, QED 0.27
Compound (SMILES): CC1CCCCN1CC(=O)n1c2ccccc2c2ccccc21
InChIKey: LWLHEWKCUGKMBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 306.41, ALogP 4.31, HBA 3, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc(CN(C)C)cn4)n3)cc12
InChIKey: PLXRPQJOIKHDDA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as tail current by plate-based planar patch clamp assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.47, ALogP 1.78, HBA 9, HBD 2, PSA 105.27, QED 0.5
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Oc2ccc3oc(-c4ccccc4)nc3c2)CC1
InChIKey: OYEJVOBDQRAKHY-GASCZTMLSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 337.38, ALogP 4.52, HBA 4, HBD 1, PSA 72.56, QED 0.76
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCO)cc32)c1C
InChIKey: HTVNZZYDHQNFBS-RGEXLXHISA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 424.55, ALogP 2.73, HBA 4, HBD 4, PSA 97.46, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccc(C(C)C)cc2)CC1.Cl
InChIKey: KCKXVWGETQBHFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 395.55, ALogP 4.36, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c(=O)[nH]ccc23)CC1
InChIKey: JZYZHJHVMKWGAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of calcium uptake by 45Ca2+ uptake assay
Measurement: EC50 = 9.59 nM (pChEMBL 8.020000457763672)
Descriptors: MW 459.47, ALogP 4.5, HBA 4, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YOSFZMCQPIHTKQ-PGRDOPGGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 546.58, ALogP 1.88, HBA 8, HBD 3, PSA 176.02, QED 0.22
Compound (SMILES): [2H]C([2H])([2H])Oc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1F
InChIKey: IJNUZTYJYYUXSD-YTEVSDLFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human pooled liver microsomes in presence of midazolam as substrate preincubated for 0 mins in presence of NADPH followed by addition of substrate by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 853.93, ALogP 5.44, HBA 10, HBD 3, PSA 182.33, QED 0.22
Compound (SMILES): c1ccc(CCCCNC2Cc3ccccc3C2)cc1
InChIKey: LMIDDVCGMGMHLJ-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 cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 265.4, ALogP 3.77, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)CC1CN(C(=O)Nc2cccc(Cl)c2)CCC1(O)c1ccccc1.Cl
InChIKey: XLQSBRVVFUIJEP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat delta opioid receptor expressed in CHO cells incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 387.91, ALogP 3.64, HBA 3, HBD 2, PSA 55.81, QED 0.84
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2ccc3ccc(=O)[nH]c3c2)c2sccc2n1
InChIKey: GFFOMZUPJKWVLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human wild type EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.61, ALogP 4.83, HBA 9, HBD 2, PSA 95.61, QED 0.33
Compound (SMILES): CN(Cc1c(-c2cc(F)cc(Cl)c2)cnc2ncn(-c3cccc(O)c3)c(=O)c12)C[C@@H]1CCCN1
InChIKey: OYVXIXCBBNCTDY-IBGZPJMESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 493.97, ALogP 4.13, HBA 7, HBD 2, PSA 83.28, QED 0.42
Compound (SMILES): Fc1ccc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c2c1
InChIKey: CURXSSAFCGLCFN-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.81, ALogP 3.58, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cccc(OC(F)(F)F)c3)ccc12
InChIKey: YDELFOBSVAYVML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 466.42, ALogP 5.51, HBA 4, HBD 3, PSA 96.11, QED 0.33
Compound (SMILES): Cn1c(Cc2cccc(C(F)(F)F)c2)nc2cc(O[C@H]3CC[C@@H](C(=O)O)CC3)ccc21
InChIKey: YBVNZHBGFAPTHG-WOVMCDHWSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.44, ALogP 5.21, HBA 4, HBD 1, PSA 64.35, QED 0.6
Compound (SMILES): Nc1ccc(-c2cc(Nc3ccccc3)c3c(=O)[nH]c4ccccc4c3c2)cc1
InChIKey: UUCCKGFVSHUDQR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 377.45, ALogP 5.67, HBA 3, HBD 3, PSA 70.91, QED 0.28
Compound (SMILES): COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(I)c1O
InChIKey: ZURBOUZTAZWOLJ-GHXNOFRVSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-fusion tagged human SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 (DE3) using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 49450 nM (pChEMBL 4.309999942779541)
Descriptors: MW 452.2, ALogP 3.19, HBA 6, HBD 1, PSA 82.06, QED 0.33
Compound (SMILES): CNC(=O)c1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(O)cc1
InChIKey: YEABPXBNCMTIRY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) in baculosomes preincubated for 20 mins followed by addition of CYP enzyme-specific substrate and NADP+ and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.39, ALogP 0.67, HBA 5, HBD 4, PSA 124.6, QED 0.56
Compound (SMILES): O=C(Cn1c(CCNCc2ccncc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: LDIJDOKEQHBJGH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced NF-kappaB activation preincubated for 1 hr followed by MDP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 425.54, ALogP 3.89, HBA 5, HBD 2, PSA 71.84, QED 0.42
Compound (SMILES): CCCCCOC(=O)[C@@H]1C[C@H](NCc2ccc(OC)cc2)CN1Cc1ccccc1Cl
InChIKey: STNVYHOLXHHKAU-URXFXBBRSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]NPFF from human NPFFR2 expressed in CHO cell membranes incubated for 120 mins by scintillation/luminescence counting method
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 445, ALogP 4.81, HBA 5, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(Cl)c3)CC2)nc1-c1ccccc1
InChIKey: KLAAIIPDIASOQN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 137.32 nM (pChEMBL 6.860000133514404)
Descriptors: MW 516.02, ALogP 3.38, HBA 8, HBD 1, PSA 118.72, QED 0.39
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1C
InChIKey: LQADZIKNLVGYRS-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by kinase assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 465.62, ALogP 3.87, HBA 6, HBD 3, PSA 100.35, QED 0.49
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C(C)C)c3ccccc34)cc2)cc1
InChIKey: DQWYVKIYWPYHFR-PMERELPUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 536.72, ALogP 6.61, HBA 4, HBD 1, PSA 53.01, QED 0.31
Compound (SMILES): COc1ccccc1OCCNCC1(F)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: WWQYGUPGPQFXAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 455.36, ALogP 4.61, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): Cn1cc(-c2nn(C(C)(C)C)c3ncnc(N)c23)c2ccccc21
InChIKey: SAYMPNXQYYDVBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of recombinant FLAG-tagged PKD2 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 3286 nM (pChEMBL 5.480000019073486)
Descriptors: MW 320.4, ALogP 3.32, HBA 6, HBD 1, PSA 74.55, QED 0.58
Compound (SMILES): Cn1cnc2c(-c3ccc4c(c3)[C@](C)(CC3CC3)C(=O)N4)ncnc21
InChIKey: OEXQLSPJGFRUCV-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 333.4, ALogP 3.04, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCOCC3)C[C@H]21
InChIKey: KSLJUUCKMWVFIH-AWTRGSECSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In Vitro Enzymatic Cathepsin D (Cat D) FRET (Fluorescence Resonance Energy Transfer) Assay: Recombinant Cat D was expressed in CHO cells. The assay buffer for CatD is 0.05M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, is added thereto. The assays are effectively started by the addition of different FRET substrates (20 nM for CatD) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. The CatD substrate peptide sequence is based on sequence #1 of Table 1 from Gulnik et al. FEBS Letters v413 p 379-384 1997. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (CatD excitation 500 nm and emission 580 nm).Alternatively, a CatD assay may also be run according to the procedure described in the article, Characterization of new fluorgenic substrates for the rapid and sensitive assay of cathepsin E and cathepsin D, J. Biochem., 125:1137, 1999. In addition, the CatD and cathepsin E assays are described in PCT publication WO2011069934. This WIPO publication describes BACE inhibitor compounds having an amide linker connecting two aromatic groups with extremely poor CatD and/or cathepsin E inhibitory activity (see Table 2).Where available, the in-vitro CatD FRET assay data for each of the Examples, conducted by the first procedure, is provided in Table 1. As shown by the high micromolar CatD data (very poorly active or inactive against CatD), the compounds of the present invention possess the unexpected property of little to no ability to inhibit the activity of CatD. Thus, with this surprising selectivity profile, the compounds of the present invention are believed to minimize, reduce or completely eliminate any risk of retinal atrophy and abnormal development of the eye and of the retinal pigmented epithelium as it relates to the normal function and activity of CatD.
Measurement: IC50 = 89800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 496.54, ALogP 2.85, HBA 8, HBD 1, PSA 117.49, QED 0.69
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3c2)c1)C1CC1
InChIKey: UHNYDRUUZDFZPI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.56, ALogP 4.9, HBA 6, HBD 3, PSA 115.48, QED 0.33
Compound (SMILES): CC(C)(O)CCc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: NHIOUCSDAKKLBQ-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.51, ALogP 4.51, HBA 5, HBD 4, PSA 85.86, QED 0.45
Compound (SMILES): C[C@H]1CCNC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: YGVSSBPHNLLAHU-ZBEGNZNMSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.4, ALogP 4.05, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCCCF)C[C@H]12
InChIKey: XTFAHNFBCMTXMV-RFXZSQAESA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.8, ALogP -0.18, HBA 8, HBD 4, PSA 139.18, QED 0.41
Compound (SMILES): CCO[C@H]1CC[C@H](Nc2cc3c(cn2)N(C)C(=O)c2ccccc2N3C)CC1
InChIKey: PAKQVNTYVFSSIE-WKILWMFISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced TNFalpha secretion preincubated for 1 hr followed by LPS-stimulation and measured after 20 hrs by magnetic beads technique based assay
Measurement: EC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 380.49, ALogP 4.2, HBA 5, HBD 1, PSA 57.7, QED 0.86
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OCC1CO1
InChIKey: SVWUGFHUDAOTST-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 3540.8 nM (pChEMBL 5.449999809265137)
Descriptors: MW 522.53, ALogP 5.88, HBA 8, HBD 2, PSA 120.27, QED 0.28
Compound (SMILES): N#Cc1ccc(Nc2cc(NCc3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: JEDYSFDWUDWTJH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.45, ALogP 5.37, HBA 5, HBD 2, PSA 73.63, QED 0.47
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)/C=C/c1ccccc1
InChIKey: UPQWLZYRFJSAFO-MDZDMXLPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 1562 nM (pChEMBL 5.809999942779541)
Descriptors: MW 291.31, ALogP 2.28, HBA 6, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Cl)c1F)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: LTYFJRNHLBKAMG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 397.84, ALogP 4.97, HBA 3, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): O=S(=O)(Oc1ccccc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: KRJVPVGVFUQQGQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) expressed in human HEK293T cells assessed as transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): O=C(CCl)N1CCc2c([nH]c3ccccc23)C1
InChIKey: FWBHHCPFZKGPPJ-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.71, ALogP 2.29, HBA 1, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): CCC(=O)Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1
InChIKey: RIYNOXDQKNQIPN-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 444.56, ALogP 5.76, HBA 4, HBD 2, PSA 67.43, QED 0.36
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c1C
InChIKey: DHSBNOHGAXYJSI-SWYXWEQBSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 527.67, ALogP 4.69, HBA 4, HBD 4, PSA 106.33, QED 0.29
Compound (SMILES): CCOc1ccc2occc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: GHJYHQVUKYWAKG-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 231.29, ALogP 2.89, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O)[C@H](C)O
InChIKey: ZYJYVQVDXIBHPT-WIZPFJGXSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using FITC-labeled compound by fluorescence polarization assay
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1711.01
Compound (SMILES): C#CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2c1
InChIKey: ZIUWTOGVIGMFSY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 3.15, HBA 5, HBD 2, PSA 96.16, QED 0.7
Compound (SMILES): c1ccc(Oc2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIKey: GCXYUJQPRFLTRZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cell membranes co-expressing RGS4 measured after 60 mins by scintillation counting analysis
Measurement: Ki = 4574 nM (pChEMBL 5.340000152587891)
Descriptors: MW 389.5, ALogP 4.47, HBA 5, HBD 0, PSA 37.83, QED 0.53
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccnc(F)c1
InChIKey: KSLXFOOQISQSAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 374.44, ALogP 2.93, HBA 5, HBD 2, PSA 76.14, QED 0.46
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(=O)O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: ZFOZUOSYVNYMPT-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 45 mins by HTRF assay relative to control
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 442.46, ALogP 4.43, HBA 5, HBD 2, PSA 95.42, QED 0.73
Compound (SMILES): COc1cc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)ccc1NC(=O)/C=C/CN(C)C
InChIKey: DLVVFKMWFVZWDD-AQDCRGGLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.57, ALogP 3.02, HBA 7, HBD 2, PSA 99.69, QED 0.48
Compound (SMILES): CC(=O)N1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1
InChIKey: JRPGBVWRZIOUHS-HKUYNNGSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.5, ALogP 2.18, HBA 7, HBD 2, PSA 130.32, QED 0.52
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2ccc(Br)cc2)c1O
InChIKey: XCAARLUWJKCTHG-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.23, ALogP 3.2, HBA 6, HBD 3, PSA 95.59, QED 0.61
Compound (SMILES): CN(C)C(=O)c1sc2nc(N3CCC(S(C)(=O)=O)CC3)cc(C(F)(F)F)c2c1N
InChIKey: HHYGVXHXNNIDJF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 450.51, ALogP 2.61, HBA 7, HBD 1, PSA 96.6, QED 0.77