lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIKey: CRWBZHCIJMRLBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 452.94, ALogP 4.32, HBA 6, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): Cc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc(C)n1
InChIKey: QIXWNWRGNUGMRT-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 [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 384.48, ALogP 4.58, HBA 5, HBD 1, PSA 54.19, QED 0.56
Compound (SMILES): Cc1c(Cl)cnc2sc3c(N4CC5(COC5)C4)ncnc3c12
InChIKey: CDXJNCMEYUFFBP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.82, ALogP 3.04, HBA 6, HBD 0, PSA 51.14, QED 0.69
Compound (SMILES): CSC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: MZQZSGZLGYZRBG-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.61, ALogP 5.73, HBA 4, HBD 1, PSA 33.71, QED 0.41
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: SOEDYFXMMDHWHN-YVLHZVERSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 380.4, ALogP 1.35, HBA 5, HBD 4, PSA 110.77, QED 0.36
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F
InChIKey: BPABFCYXHFZOSL-SDHOMARFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 489.56, ALogP 6, HBA 3, HBD 2, PSA 64.92, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCc4c[nH]c5ccc(Cl)cc45)CC3)cccc12
InChIKey: INMUONCZNWFUBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.08, ALogP 6.56, HBA 3, HBD 2, PSA 68.96, QED 0.27
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1)NC(=O)OC(C)(C)C
InChIKey: GBYGPCHSQASFJC-LJAQVGFWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 > 15.3 nM (pChEMBL 7.815000057220459)
Descriptors: MW 561.72, ALogP 6.38, HBA 7, HBD 2, PSA 98.78, QED 0.2
Compound (SMILES): COc1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1Cl
InChIKey: FAGUFPAVOOEUOD-HAQNSBGRSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 1847 nM (pChEMBL 5.730000019073486)
Descriptors: MW 347.85, ALogP 3.56, HBA 6, HBD 3, PSA 85.09, QED 0.77
Compound (SMILES): N[C@H]1CCN(c2c3c(nc4ccc(-c5ccncc5)cc24)CCCC3)C1
InChIKey: CCCKNXABNZJXAR-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 344.46, ALogP 3.71, HBA 4, HBD 1, PSA 55.04, QED 0.77
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(C(C)(C)N)nn3)CN2C1=O
InChIKey: DIWJBUBBVDFSOS-IEOYPHPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1215.43
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(/C=C/C(=O)NO)cc1C(F)(F)F
InChIKey: YIOBSPOWOVDMQZ-FMVMLBDOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 11.63 nM (pChEMBL 7.929999828338623)
Descriptors: MW 369.3, ALogP 1.15, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): C#CCSc1cc(OC)c(CCN)cc1OC.Cl
InChIKey: UASYRSOFPFJSBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 251.35, ALogP 1.93, HBA 4, HBD 1, PSA 44.48, QED 0.62
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN(C)C
InChIKey: XUMFFNYIUQTNKW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.57, ALogP 3.13, HBA 8, HBD 1, PSA 86.54, QED 0.61
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cccc4c3CCC(=O)N4)CC2)s1
InChIKey: XCFQDTRXSIZFKG-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 33.01 nM (pChEMBL 7.480000019073486)
Descriptors: MW 408.53, ALogP 3.25, HBA 5, HBD 2, PSA 74.33, QED 0.76
Compound (SMILES): COc1ccc(Oc2ccc3nc4c(c(N)c3c2)CCCC4)cc1.Cl
InChIKey: VBCLJMCDYKQGAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 320.39, ALogP 4.5, HBA 4, HBD 1, PSA 57.37, QED 0.77
Compound (SMILES): COC(=O)[C@@H](CCC(N)=O)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: NLAHYDBTYVLVBS-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 391.44, ALogP 2.32, HBA 5, HBD 2, PSA 103.42, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2)cc1
InChIKey: COAJSLOYKGAEOP-XZOQPEGZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 474.95, ALogP 3.86, HBA 4, HBD 5, PSA 106.25, QED 0.22
Compound (SMILES): NCC1(Cc2cccs2)CCN(c2cnc(Sc3ccnc(N)c3Cl)c(N)n2)CC1
InChIKey: YANZHWQFVCDUDF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to SHP2 (unknown origin) by SPR analysis
Measurement: Kd = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 462.05, ALogP 3.69, HBA 9, HBD 3, PSA 119.97, QED 0.51
Compound (SMILES): Cn1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: GDLWIGDXQSSYHD-NXHRWCDGSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 402.42, ALogP 3.92, HBA 5, HBD 0, PSA 52.71, QED 0.67
Compound (SMILES): O=C(O)C(Cn1c2ccc(Cl)cc2c2cc(Cl)cc(Cl)c21)N1C(=O)c2ccccc2C1=O
InChIKey: YEBBNJGBFNBLTF-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Binding affinity to human DNMT1 expressed in Escherichia coli assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.73, ALogP 5.5, HBA 4, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: JSYZTQXLIJIXLG-GHNBURODSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.5, ALogP 1.71, HBA 5, HBD 5, PSA 92.95, QED 0.33
Compound (SMILES): O=c1[nH]c2c(N3CCN(CCc4c[nH]c5ccc(F)cc45)CC3)cccc2n1Cc1ccccc1
InChIKey: IIXSPPSDLIRBKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 469.56, ALogP 4.36, HBA 4, HBD 2, PSA 60.06, QED 0.39
Compound (SMILES): COc1ccc2c(c1)N(CCCCCN1CCC3(CCN(C)CC3)CC1)c1ncccc1S2
InChIKey: MCYZOKRREHHHFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at DRD2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.7, ALogP 5.67, HBA 6, HBD 0, PSA 31.84, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: PQQGPGAQPJEOIN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin)
Measurement: IC50 = 50.58 nM (pChEMBL 7.300000190734863)
Descriptors: MW 560.1, ALogP 5.96, HBA 8, HBD 2, PSA 87.55, QED 0.22
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(-n3cncn3)c2c1)c1cc(F)ccc1OCC(F)F
InChIKey: WVQWVRSXVXMJSE-LLVKDONJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.38, ALogP 4.1, HBA 6, HBD 2, PSA 80.65, QED 0.49
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(F)cc3)cc12
InChIKey: DKBXXKXVFRFCKR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 340.4, ALogP 3.63, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): COCCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(C(C)c2ccc(C)cc2)c2cccnc21
InChIKey: FEOYYTJKRQXXMU-TUXUZCGSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 458.61, ALogP 4.99, HBA 6, HBD 1, PSA 65.06, QED 0.34
Compound (SMILES): Cc1nn(-c2cc3ccc(Cl)c(Cl)c3[nH]2)c(O)c1C1OC(=O)c2ccccc21
InChIKey: YOQIMVIOIGRWJG-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGas incubated for 120 mins
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 414.25, ALogP 4.93, HBA 5, HBD 2, PSA 80.14, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCC[N+](CC)(CC)CC.[Br-]
InChIKey: PRLGKHNXRFBFRN-KGLWNCEWSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 676.09, ALogP 9.23, HBA 4, HBD 3, PSA 79.46, QED 0.04
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CCC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: BCOJIDFRCFXQSL-RBUKOAKNSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.58, ALogP 2.61, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCn2cc(COc3ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]4CCNC4=O)cc3)nn2)C(C)(C)C)cc1
InChIKey: JPWOPFCHHBSUKB-UBCBJBLPSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to human VHL (54 to 213 residues)/Elongin B (1 to104 residues)/Elongin C (17 to 112 residues) assessed as dissociation constant measured upto 120 sec by SPR method
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1057.29
Compound (SMILES): Cl.O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1-c1ccccc1
InChIKey: YZNZABSAWOGSPB-NPLJWMOXSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-KA from rat GluK3
Measurement: Ki = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 316.32, ALogP 0.63, HBA 6, HBD 3, PSA 117.34, QED 0.74
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc(Cl)c(Nc3ccccc3[S+]([O-])c3ccccc3)n2)CC1
InChIKey: XYNILFRIBHUUIC-LEHOHUSHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.99, ALogP 4.72, HBA 6, HBD 3, PSA 98.92, QED 0.48
Compound (SMILES): Cl.OCCC[C@@H](O)CCCCCCCC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: BQPNCWXURUAKCD-PUTGYBJYSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 363.5, ALogP -0.34, HBA 7, HBD 7, PSA 133.41, QED 0.21
Compound (SMILES): Cc1cc(N(c2cc(F)c(NC(=O)c3ccnn(-c4ccc(F)cn4)c3=O)cc2F)[C@H]2C[C@H](c3ccn(C)n3)C2)c(F)cn1
InChIKey: XYXPWSUKPXBNGX-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET F1200I mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 604.57, ALogP 4.96, HBA 9, HBD 1, PSA 110.83, QED 0.26
Compound (SMILES): CCCOc1ccc(CNC(=O)N(Cc2ccn(C)n2)[C@H]2CCN(C)CC23CC3)cc1
InChIKey: HOVLTWZHAUDSGN-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 425.58, ALogP 3.41, HBA 5, HBD 1, PSA 62.63, QED 0.7
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)cc3OC)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: KTVOVHKAVNKTGO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 554.63, ALogP 6.41, HBA 6, HBD 2, PSA 80.26, QED 0.27
Compound (SMILES): Cc1nc2sc3c(N4CC(C#N)C4)ncnc3c2c(C)c1Cl.Cl
InChIKey: LVSFFQIWNSOBSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 329.82, ALogP 3.47, HBA 6, HBD 0, PSA 65.7, QED 0.68
Compound (SMILES): COc1cccc2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc12
InChIKey: OECXXQZORMTYEV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.38, ALogP 4.82, HBA 6, HBD 0, PSA 57.13, QED 0.51
Compound (SMILES): Cc1cc2c(N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)[C@H]3C[C@H](c4ccn(C)n4)C3)nccn2n1
InChIKey: LOZZWMDRSOTUFT-KESTWPANSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET F1200I mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 626.6, ALogP 4.47, HBA 11, HBD 1, PSA 128.13, QED 0.28
Compound (SMILES): CC(=O)Nc1nc(F)c(CN2CC[C@H](OCc3nnc(C)o3)C[C@@H]2C)s1
InChIKey: OFNRINRWEARWEM-CABZTGNLSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 22.62 nM (pChEMBL 7.650000095367432)
Descriptors: MW 383.45, ALogP 2.5, HBA 8, HBD 1, PSA 93.38, QED 0.82
Compound (SMILES): Cc1ccc(CC(CNC=O)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: FWNKSTXAUAFNCU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 412.54, ALogP 4.12, HBA 4, HBD 2, PSA 62.81, QED 0.42
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)N1CCCCC1
InChIKey: UYTYKFDEXNFOSZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 275.39, ALogP 3.51, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cc(Cl)nn3CC3CCOCC3)c2o1
InChIKey: IHUVUTPEFMZQJN-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 538.07, ALogP 2.54, HBA 9, HBD 0, PSA 102.81, QED 0.48
Compound (SMILES): CC(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)C(=O)N[C@H](COCc1ccccc1)Cc1ccccc1
InChIKey: PFMSVEMPPFLVER-OVOJMXFRSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of GlpG in wild-type Escherichia coli MC4100 using MBP-Flag-LacYTMD2-Trx as substrate
Measurement: EC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 717.87, ALogP 1.25, HBA 8, HBD 8, PSA 233.28, QED 0.03
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3Cl)c3nccn4nccc34)C2)n1
InChIKey: PCQXJPMKABHTLL-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET F1200I mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 629.03, ALogP 4.67, HBA 11, HBD 1, PSA 128.13, QED 0.27
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: WRJMKBTWRAKLIN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 395.38, ALogP 6.03, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): Cc1cccc(/C(N)=N/OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n1
InChIKey: UEFKHUZTQIJYGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of fluorescent A3R antagonist 6-(2-(4-(2-(5,5-difluoro-7-(thiophen-2-yl)-5H-4lambda(4),5lambda(4)-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)vinyl)phenoxy)acetamido)-N-(5-((3-((2-(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamido)ethyl)amino)-3-oxopropyl)amino)-5-oxopentyl)hexanamide from nanoluciferase-tagged rat A3R expressed in HEK293 cells by NanoBRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.24, ALogP 4.14, HBA 6, HBD 1, PSA 103.6, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCN(CC)CC
InChIKey: GTNNXXURTGIYOQ-XIFFEERXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 633, ALogP 8.31, HBA 5, HBD 3, PSA 82.7, QED 0.06
Compound (SMILES): CNC(=O)c1ncn2c1CC[C@H](c1c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3OC)c1F)C2
InChIKey: UUHQQBJHCZJTFD-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam substrate incubated for 5 mins in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 511.94, ALogP 3.11, HBA 7, HBD 2, PSA 115.21, QED 0.53
Compound (SMILES): c1ccc(-c2nc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: XKQVIAHPYDZQDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BFBINAWAQBYZMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 489.58, ALogP 2.22, HBA 6, HBD 3, PSA 146.87, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NCC4CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: BAAKRBUNXRRBLQ-ABNSBUSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 669.91, ALogP 7.15, HBA 7, HBD 1, PSA 72.5, QED 0.32
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCc3ccc(Cl)cc3)ccc(O)c2N1
InChIKey: HJZVFHJMYUVJSS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.81, ALogP 2.24, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: TVXXUZLQSJLBJX-NWFPUUSWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 5072.72
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(C2CCN(S(C)(=O)=O)CC2)ncc1Cl
InChIKey: VXWWUYSUGISJMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 1121.85 nM (pChEMBL 5.949999809265137)
Descriptors: MW 473.02, ALogP 3.19, HBA 7, HBD 1, PSA 109.33, QED 0.69
Compound (SMILES): CNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2cncs2)cc1
InChIKey: QNBYZAPNKWTVTR-FQEVSTJZSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 397.54, ALogP 3.4, HBA 6, HBD 2, PSA 57.62, QED 0.55
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-c2ccccc2)cc1O
InChIKey: IWVSRUNXOQSAFC-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 320.43, ALogP 5.78, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5csc6ccccc56)coc4c3)cc2)CC1
InChIKey: GEKNLRRDTWJWIS-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 [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 425.56, ALogP 6.13, HBA 5, HBD 0, PSA 32.51, QED 0.35
Compound (SMILES): CO[C@@]1(C)[C@H](OC(=O)CN)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: UITJPENLKCGIOI-HBFSDRIKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 405.4, ALogP 1.06, HBA 9, HBD 2, PSA 134.38, QED 0.71
Compound (SMILES): Cc1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: YSFSFUDYGWTRGX-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to full length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) assessed as inhibition constant using AQT0101 as substrate in presence of ATP by microplate reader analysis
Measurement: Ki = 9.08 nM (pChEMBL 8.039999961853027)
Descriptors: MW 556.65, ALogP 4.21, HBA 11, HBD 1, PSA 142.01, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3[nH]c4ccccc4c3C2)cc1
InChIKey: APBDEZWFJFXSON-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 321.38, ALogP 2.85, HBA 3, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): CCc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cnn(C)c2Cl)CC1
InChIKey: YIBRVYXXHSSXLH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 408.92, ALogP 2.25, HBA 7, HBD 0, PSA 85.39, QED 0.66
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1CC1CCCCC1
InChIKey: IMAVUVKNIAVLQV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.38, ALogP 2.62, HBA 5, HBD 0, PSA 46.32, QED 0.86
Compound (SMILES): O=c1[nH]c2c(N3CCN(CCCc4c[nH]c5ccc(Cl)cc45)CC3)cccc2n1Cc1ccccc1
InChIKey: LJIZVKWBEVEPDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 500.05, ALogP 5.27, HBA 4, HBD 2, PSA 60.06, QED 0.32
Compound (SMILES): N=c1oc2cc(F)cc(F)c2cc1C(N)=S
InChIKey: OYMWETSFXGNNJP-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Binding affinity to full length His-tagged human PP5 extracted from Escherichia coli BL21 assessed as dissociation constant by ITC analysis
Measurement: Kd = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 240.23, ALogP 1.82, HBA 3, HBD 2, PSA 63.01, QED 0.75
Compound (SMILES): COC[C@H](NC(=O)c1cc(NC(=O)c2cc(OC)c3ccc(OC)cc3n2)cc(B(O)O)c1)C(C)C
InChIKey: LDBGGTVUMHGCKI-QFIPXVFZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.34
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIKey: LMELJDFVQVIIMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 509.64, ALogP 4.6, HBA 6, HBD 1, PSA 85.13, QED 0.36
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)C(=O)NO)c1ccccc1
InChIKey: GYSTVJYXBPSVIF-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant human full-length ADAMTS5 using FAM-Thr-Glu-Ser-Glu-Ser-Arg-Gly-Ala-Ile-Tyr-Lys-Lys-TAMRA as substrate by FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 550.01, ALogP 3.42, HBA 6, HBD 4, PSA 133.83, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O
InChIKey: BUUBREMWCSOFJY-IGUCBEICSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to N-terminal MDM2 (24 to 109 residues) (unknown origin) extracted from Escherichia coli BL21-Gold (DE3) assessed as dissociation constant by FRET analysis
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1650.94
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cn1
InChIKey: MZMAGQVUPZQPLW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): Cn1cc(-c2nccnc2OCC2CC2)c2nn(CC3CCN(S(C)(=O)=O)CC3)cc2c1=O
InChIKey: WBNMEKPWJGUKCI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 472.57, ALogP 1.65, HBA 9, HBD 0, PSA 112.21, QED 0.51
Compound (SMILES): CO[C@H]1C[C@@H](N(c2cc(F)c(NC(=O)c3ccnn(-c4ccc(F)cn4)c3=O)cc2F)c2cccn3nccc23)C1
InChIKey: NOYTWIQQXDBLBU-HDICACEKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET F1200I mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 561.52, ALogP 4.26, HBA 9, HBD 1, PSA 106.65, QED 0.32
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: PBBUXCOFEYBRAY-MHXJNQAMSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 303.44, ALogP 0.93, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): Cc1nc2oc3c(NC4CCCC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: YWLNAKXGJUMKPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 316.79, ALogP 4.4, HBA 5, HBD 1, PSA 63.84, QED 0.76
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc([C@H]2CC[C@H](N(C)C)CC2)ncc1Cl
InChIKey: LHHVKIBLSJIVFI-WKILWMFISA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 93.97 nM (pChEMBL 7.03000020980835)
Descriptors: MW 437.01, ALogP 4.64, HBA 6, HBD 1, PSA 75.19, QED 0.71
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccc(F)cc2C(=O)N1Cc1cc2ncccc2[nH]1
InChIKey: PVHLZPMHDQSSSV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.43, ALogP 3.85, HBA 3, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): CC(C)(C(=O)NCCSc1ccccc1Br)P(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: YYVGDNONDHVLFS-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: Q5F914
Assay: Activation of N-terminal His-tagged recombinant Neisseria gonorrhoeae ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 638.41, ALogP 7.49, HBA 3, HBD 1, PSA 46.17, QED 0.12
Compound (SMILES): CCCN1CCC(Nc2nc(C#N)nc3cc(OCCCN4CCCC4)c(OC)cc23)CC1
InChIKey: RWIWOWGXKHFTHM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 452.6, ALogP 3.66, HBA 8, HBD 1, PSA 86.54, QED 0.55
Compound (SMILES): Cc1cccc(-c2c(NC(=O)/C=C/[C@H]3CCCN3C)ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIKey: LHMPUXRYZHNWOO-SCUOOLIXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 5.83 nM (pChEMBL 8.229999542236328)
Descriptors: MW 605.14, ALogP 7.57, HBA 7, HBD 2, PSA 92.27, QED 0.17
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(C(N)Cc4ccc(C)cc4)CC3)c2n1
InChIKey: PXISXNSIKRMWET-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase-IV assessed as reduction in decatenation using kinetoplast DNA as substrate incubated for 20 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 422.55, ALogP 3.91, HBA 5, HBD 1, PSA 64.27, QED 0.63
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc(C)cc(C)c2OC)cc(B(O)O)c1)C1CCCCC1
InChIKey: XNRLMLGEMQLRMX-QFIPXVFZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.39
Compound (SMILES): OC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2OC(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@H]1O
InChIKey: PWSRBRIQVFAXGW-YNUHATHGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 623.32, ALogP 3.4, HBA 11, HBD 3, PSA 140.57, QED 0.22
Compound (SMILES): Cc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2c1
InChIKey: KYLOPUPJEROAMH-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 [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 419.53, ALogP 6.03, HBA 4, HBD 1, PSA 41.3, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2C(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Cl)c(F)c3)nn2)[C@H]1O
InChIKey: NNOIHBBQZKWLOD-XDWAVFMPSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Biological Assay: The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original stocks, 2.525× working stock concentrations of His-tagged recombinant human Gal-3 (hGal-3) and that of B-ASF were prepared. From the working stock, 20 μl of hGal-3 (15 nM) and 20 μl B-ASF (15 nM) were added to the plates. In Negative Control, only hGal-3 was added. A concentration range of 50× working stocks were prepared for the compounds in 100% DMSO. Aliquots of 1 uL of the compounds were added to the wells and pre-incubated with 20 μl hGal-3 per well for 30 minutes Then 20 μl B-ASF wereadded and incubated for another 1 hour. To detect the signal, 5 μL (final conc. of 1.0 nM) terbium labelled Anti-His antibody was added and incubated for 30 min followed by adding 5 μL (final conc. of 20 nM) Streptavidin d2 and incubation for another 1 hour. The assay signal was detected using HTRF screen protocol (Excitation wavelength=340 nm, emission wavelength=615 nm/665 nm) on Envision 2104 Multilabel Reader. Data analysed using Toolset and Curve Master. Results are reported in the experimental section (IC50 in μM).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 589.33, ALogP 3.39, HBA 10, HBD 3, PSA 131.34, QED 0.3
Compound (SMILES): CCOC(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: PPBKVTTVRQECPJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 331.32, ALogP 4, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CN([C@@H](C(=O)NO)C1CCN(C(=O)c2ccccc2)CC1)S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: WZJSIDSSGZFOCC-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant human full-length ADAMTS5 using FAM-Thr-Glu-Ser-Glu-Ser-Arg-Gly-Ala-Ile-Tyr-Lys-Lys-TAMRA as substrate by FRET assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 575.61, ALogP 4.42, HBA 5, HBD 2, PSA 107.02, QED 0.32
Compound (SMILES): COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: MPYDHWGOMXNQOW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 492.67, ALogP 4.58, HBA 8, HBD 1, PSA 86.54, QED 0.51
Compound (SMILES): O=C(CCCOc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: GGCOINNWHZKKSA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-Val-Gly-(NAc)Lys-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 574.7, ALogP 6.03, HBA 8, HBD 3, PSA 108.33, QED 0.08
Compound (SMILES): NC1=NN=C(/N=C/c2ccc(Br)cc2)C1c1ccc(Cl)nn1
InChIKey: KOIGRXYDVUDIGO-CNHKJKLMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.63, ALogP 2.78, HBA 6, HBD 1, PSA 88.88, QED 0.82
Compound (SMILES): Cc1ccc2c(n1)c(C(=O)N1CCn3nc(C(F)(F)F)nc3C1)c(N)n2-c1c(C)ccc(O)c1C
InChIKey: COTPRLDBMSBJQX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.47, ALogP 3.5, HBA 8, HBD 2, PSA 115.09, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(F)c4)nc4occn34)n2)cc1
InChIKey: RJSUDQKPYMOISR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin) using MEK1 (K97R) as substrate preincubated for 30 mins followed by [gamma-33P]-ATP addition and measured after 60 mins by radiometric HotSpot kinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.54, ALogP 3.89, HBA 8, HBD 2, PSA 114.42, QED 0.32
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)on1
InChIKey: MOYXEJATPCXCOW-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells assessed as inhibition constant measured over 45 mins
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.4, ALogP 2.03, HBA 6, HBD 1, PSA 98.5, QED 0.82
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC[C@@H]1CN
InChIKey: JDGZRTHGAFEKRT-BHDXBOSCSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): N#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2
InChIKey: RSQTZOHFOYJHFU-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 479.01, ALogP 3.55, HBA 9, HBD 3, PSA 143.76, QED 0.51
Compound (SMILES): O=C(Cn1ncn2c(cc3sccc32)c1=O)Nc1cccnc1
InChIKey: GVTLLTKFTHQGAE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 60 mins followed by LPS addition for 5 hrs and measured 30 mins after ATP addition by HTRF assay
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 325.35, ALogP 1.74, HBA 7, HBD 1, PSA 81.29, QED 0.62