lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(C(F)(F)F)cn2)C1
InChIKey: CPKYQLKEKWHRLX-NSHDSACASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in rat primary cortical neurons assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.46, ALogP 4.08, HBA 6, HBD 0, PSA 85.8, QED 0.53
Compound (SMILES): Nc1nc(N2CCC(N3Cc4cc(Cl)ccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: JHVPWHYZQNEYPJ-FQEVSTJZSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.41, ALogP 4.17, HBA 6, HBD 2, PSA 83.3, QED 0.59
Compound (SMILES): C[C@H](NCCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C)c1ccccc1
InChIKey: KBZIXQMCFUPDIW-SAYMFLDTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 521.83, ALogP 7.69, HBA 3, HBD 3, PSA 52.49, QED 0.25
Compound (SMILES): Nc1nc2nc(SCc3ccccc3)nc(N3CCN(c4ccccc4)CC3)c2s1
InChIKey: LLNGXERVTCNQAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) by HTRF assay
Measurement: IC50 = 44110 nM (pChEMBL 4.360000133514404)
Descriptors: MW 434.59, ALogP 4.29, HBA 8, HBD 1, PSA 71.17, QED 0.37
Compound (SMILES): NC1COc2ccc(C(=O)N3C[C@@H](c4ccccc4)C[C@H]3C(=O)Nc3cccc(Cl)c3)cc21
InChIKey: XORBWNMOGAANNC-DGCGVQPYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 461.95, ALogP 4.37, HBA 4, HBD 2, PSA 84.66, QED 0.6
Compound (SMILES): N#C[C@H]1C[C@@H]1C(=O)N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2
InChIKey: OCNRQCROIYCWQL-NTHKCUKCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQID and ATP by mobility shift assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 412.43, ALogP 0.4, HBA 9, HBD 3, PSA 131.99, QED 0.6
Compound (SMILES): C#CCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: NMJVDDAXRNLICZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 513.56, ALogP 7.7, HBA 2, HBD 1, PSA 40.54, QED 0.28
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(O[C@@H](C)C(F)(F)F)ccc(C(F)(F)F)n3n2)o1
InChIKey: PPZKUFDGGKRNJA-BTABJRDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.42, ALogP 4.1, HBA 9, HBD 1, PSA 93.61, QED 0.52
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4OCC(F)(F)F)nn3c2)cc1
InChIKey: AACZEBAKIQBZKP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 648.62, ALogP 5.87, HBA 8, HBD 2, PSA 110.09, QED 0.19
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: QNQJZNBSQQSQNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 42090 nM (pChEMBL 4.380000114440918)
Descriptors: MW 267.29, ALogP 2.8, HBA 4, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): CN1[C@H](COc2ccc(F)nc2)C[C@H]2C[C@H]21.Cl
InChIKey: HCAFEGSVFNNWSQ-WUKJGCQFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 222.26, ALogP 1.69, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): COCC(=O)Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O
InChIKey: PBVXJCXOUNRZTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 505.58, ALogP 2.11, HBA 8, HBD 2, PSA 118.69, QED 0.53
Compound (SMILES): COc1ccc2nc(N(C)CCCN(C)C)nc(N(C)CCC#N)c2c1
InChIKey: OEFWTOKUTRQYEV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.47, ALogP 2.38, HBA 7, HBD 0, PSA 68.52, QED 0.68
Compound (SMILES): COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3cc4c(cc3[C@@H]1CO2)C=CC(C)(C)O4
InChIKey: SVHCNENPWOPFOI-AVRWGWEMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 420.51, ALogP 5.7, HBA 5, HBD 1, PSA 57.15, QED 0.65
Compound (SMILES): CC(C)(O)[C@@H]1Cc2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1
InChIKey: GAYGJVDTHPROFS-INIZCTEOSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human Glyoxalase-1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate measured for 2 mins by spectrophotometric method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP 2.95, HBA 6, HBD 3, PSA 100.13, QED 0.65
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3oc(-c4cccc(-c5ccccc5)c4C)cc(=O)c3c2)CC1
InChIKey: PIGZQMVRYPETNJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.55, ALogP 5.1, HBA 4, HBD 0, PSA 53.76, QED 0.43
Compound (SMILES): CNC(=O)c1cccc2c1O[C@@H](c1ccccc1)[C@@H]2C
InChIKey: AGNSHDCRCCXKAB-IAQYHMDHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 3.28, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3ccco3)CC2)c(C)c1
InChIKey: CXCKAMIEHBJAGY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 312.41, ALogP 3.24, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)CO1.[I-]
InChIKey: LEEPHERKICQCQR-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 326.46, ALogP 3.31, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): CCN(CC)CCCCC1OC(=O)c2cc(OC)c(OC)cc21
InChIKey: KCTXLKQBPXXUFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 321.42, ALogP 3.43, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): FC(F)(F)COc1cccn2nc(N[C@@H]3[C@@H]4CC[C@H]3CN(c3ccnc(C(F)(F)F)c3)C4)nc12
InChIKey: VHCFIFNXNHPLHF-FVCICTRLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 486.42, ALogP 4.41, HBA 7, HBD 1, PSA 67.58, QED 0.54
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)N[C@@H](CCCCN)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIKey: PDCKQHZWVCORCM-IOWSJCHKSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf21 insect cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 736.88, ALogP 2.22, HBA 10, HBD 5, PSA 203.26, QED 0.12
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1O[C@@H](CF)[C@@H]2c1ccccc1
InChIKey: WZQLVEPIBAOOGF-PXTPFGJHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BET mutant TR-FRET assay (BRD4 BD1)
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.45, ALogP 2.28, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1
InChIKey: GWVVLRBXRWFRKV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of sirtuin 2 (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.43, ALogP 3.84, HBA 5, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2[nH]1
InChIKey: KADFEOHUVCBOAR-XDHOZWIPSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.4, ALogP 2.57, HBA 4, HBD 2, PSA 87.21, QED 0.57
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCCCC(F)(F)F)cccn3n2)n1
InChIKey: ONBGPUYSPIJKCI-MIFYACCESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.52, ALogP 3.94, HBA 9, HBD 1, PSA 80.47, QED 0.53
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc(Cl)s3)nc2c1
InChIKey: HPWWXYHQYKBXBI-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 341.76, ALogP 4.78, HBA 5, HBD 0, PSA 52.33, QED 0.64
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)[C@H]4CC4(F)F)CC3)c12
InChIKey: OWAGRTBSGRSEOG-CKYFFXLPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 350.37, ALogP 2.36, HBA 3, HBD 3, PSA 90.64, QED 0.79
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(c3cccc4ccccc34)C2)cc1C
InChIKey: PPWUFAQTMTWXSY-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 14460 nM (pChEMBL 4.840000152587891)
Descriptors: MW 489.62, ALogP 6.28, HBA 4, HBD 0, PSA 45.14, QED 0.34
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OC)cc4)cn3c2)cc1
InChIKey: NQANQPBUSXASMN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 440.5, ALogP 5.17, HBA 5, HBD 1, PSA 73.06, QED 0.38
Compound (SMILES): NC(=O)c1ccccc1NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1
InChIKey: RNJHZHSEYKVTBF-INIZCTEOSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 384.44, ALogP 2.48, HBA 5, HBD 3, PSA 127.32, QED 0.68
Compound (SMILES): CC(C)=CC[C@H]1C[C@]2(CC=C(C)C)C(=O)[C@]3(CC=C(C)C)O[C@@]1(C(=O)C(C)C)[C@@]2(O)C(C)(C)C3=O
InChIKey: IOYUJCMCZWLNAL-GMVATZDTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 484.68, ALogP 5.7, HBA 5, HBD 1, PSA 80.67, QED 0.35
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: XYCFIDINFSXRFA-JYJNAYRXSA-N
Target: Thrombospondin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07996
Assay: Inhibition of TSP1 in human myeloma cells assessed reduction in TGFbeta activity incubated for 1 hr by ELISA
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.52, ALogP -1.71, HBA 6, HBD 6, PSA 179.72, QED 0.18
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CCNCC1
InChIKey: MJVNKLYUWIPXLC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 469.01, ALogP 3.98, HBA 6, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): COc1cc(C(=O)N(C)C)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIKey: RKTSDVIPUPCSPF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 538.58, ALogP 5.17, HBA 7, HBD 2, PSA 100.86, QED 0.28
Compound (SMILES): CC[C@@H](C(=O)O)[C@@H](c1ccc2c(c1)CN(C(=O)c1c(C)c(C)cc(C)c1C)CC2)c1ccc2c(nnn2CC)c1C
InChIKey: QSSFMHWXECOYDW-DLFZDVPBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 552.72, ALogP 6.43, HBA 5, HBD 1, PSA 88.32, QED 0.29
Compound (SMILES): Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3ccc4c(=O)[nH]oc4c3)cc2)c1
InChIKey: BRAMTCAKURNZGZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1481 nM (pChEMBL 5.829999923706055)
Descriptors: MW 414.51, ALogP 5.87, HBA 4, HBD 1, PSA 58.47, QED 0.44
Compound (SMILES): CCSc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(C)c2F)cc(SCC)n1
InChIKey: AHIGFXVNBRSSME-LXANVCGNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.82, ALogP 7.15, HBA 8, HBD 1, PSA 82.27, QED 0.17
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N1CCOCC1
InChIKey: WHFSQOLKSDDXNG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 448.31, ALogP 4.32, HBA 7, HBD 1, PSA 84.78, QED 0.6
Compound (SMILES): C=CC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: RFGPRCBQFFHPNI-TXVKUACNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.58, ALogP 6.27, HBA 5, HBD 0, PSA 79.53, QED 0.39
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CNC(C)=O)CC1
InChIKey: ZOVDCHIPKPUNRE-JCNLHEQBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 531.44, ALogP 5.59, HBA 7, HBD 3, PSA 113.44, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)CC1CC2(C1)CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: ICECJYVQJUQARO-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.28
Compound (SMILES): C[C@H](O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MQDDJWTVOBHYHX-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 406.54, ALogP 3.79, HBA 4, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCN(C)CC3)c(OCCOCCOC)c2)n1
InChIKey: SPQDHCNLYOMXOD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 586.72, ALogP 2.45, HBA 12, HBD 3, PSA 143.07, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3Cc4cn[nH]c4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: AIKGYQDFIJRQIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 assessed as residual activity using EAIYAAPFAKKK as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 8.31 nM (pChEMBL 8.079999923706055)
Descriptors: MW 507.99, ALogP 4.58, HBA 6, HBD 2, PSA 91.21, QED 0.35
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)cnn1
InChIKey: UFJBAKZXPBBJTL-VPTLXERWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 452.51, ALogP 3.52, HBA 8, HBD 1, PSA 75, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: CJQGLLUJIVNREL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 expressed in Escherichia coli BL21 using acetyl-H3K9 by HPLC based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 581.87, ALogP 8.71, HBA 4, HBD 3, PSA 79.46, QED 0.1
Compound (SMILES): CC(C)C(C(=O)N(C)c1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: FRCKFKQSLOGBKT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 326.4, ALogP 3.21, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccc(C)cc2)c1=O
InChIKey: ZDMIQTYADVSQGR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.4, ALogP 1.46, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(c3ccccc3)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: HFMPPZFFHRGCAS-RLABKUHLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 526.62, ALogP 6.74, HBA 5, HBD 0, PSA 79.53, QED 0.29
Compound (SMILES): Cc1ccc(Cl)cc1N1C(=O)CC(S)C1=O
InChIKey: BZDLPRUCYVJZSH-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 255.73, ALogP 2.21, HBA 3, HBD 1, PSA 37.38, QED 0.62
Compound (SMILES): C=CC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4ccccc34)cc12
InChIKey: HNQYJXVOTFUHRG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 346.39, ALogP 3.39, HBA 3, HBD 3, PSA 82.8, QED 0.37
Compound (SMILES): O=C(NCc1ccc(OCc2ccncc2)cc1)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: PYFBHQZAHQNPMP-QHCPKHFHSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.49, ALogP 3.47, HBA 4, HBD 1, PSA 71.53, QED 0.61
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CC4(CF)CC4)C3)cc2F)N1CC(C)(C)F
InChIKey: NYNSFMFVGGKNMA-KWMCUTETSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 529.62, ALogP 6.34, HBA 3, HBD 1, PSA 31.5, QED 0.35
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CCCNC1
InChIKey: UEAPPVUIFDAOQU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 509.08, ALogP 5.23, HBA 6, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CO[N+](=O)[O-])cc1
InChIKey: NXYIECYJINSHGC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 197.15, ALogP 1.09, HBA 4, HBD 1, PSA 89.67, QED 0.58
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccccc2)[C@@H](c2ccccc2)O1.[I-]
InChIKey: HERDQXDYIAMKFW-QGPGBOAMSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 312.43, ALogP 3.59, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): NC(=O)Nc1ccccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: BVUHEFGUIAPQIC-WIQMZKQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 628.77, ALogP 6.3, HBA 6, HBD 3, PSA 109.94, QED 0.19
Compound (SMILES): C[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: POPIZZXBCUQWSC-DQXHVOOISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 47.08 nM (pChEMBL 7.329999923706055)
Descriptors: MW 559.6, ALogP 1.78, HBA 9, HBD 5, PSA 190.54, QED 0.16
Compound (SMILES): COc1cc(O)ccc1-c1cc2c(OC)c(CC=C(C)C)c(O)cc2o1
InChIKey: IKAKCXYPOMCITO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 354.4, ALogP 5.04, HBA 5, HBD 2, PSA 72.06, QED 0.63
Compound (SMILES): CC(C)Oc1cc(N2[C@H](C)COC[C@@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIKey: XXIDXEBDJANSDE-OKILXGFUSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Time-Resolved Fluorescence Energy Transfer (TR-FRET Tracer A): To determine of binding activity of the test compounds, full-length human ATR protein was expressed and purified together with ATRIP as described above. Furthermore, a fluorescently labelled compound (tracer A) was used as a tracer molecule. Detection of the binding event of the tracer was achieved by time-resolved fluorescence energy transfer (TR-FRET). We used an anti-GST-Terbium antibody (CisBio) that binds to the GST-tag at the N-terminus of ATR-kinase. Excitation of Terbium with 337 nm light results in emission of fluorescent light with 545 nm. In case a tetrameric complex has formed (antiGST-Tb+GST-ATR+Strp2-ATRIP+tracer), part of the energy will be transferred from the Terbium to the fluorophore that itself emits light of 570 nm. Displacement of the fluorescent tracer by a test compound leads to a reduction of the TR-FRET-signal.For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (MTP, Greiner Bio-One, Frickenhausen, Germany). To prepare the ATR-working solution, ATR/ATRIP stock solution was diluted in assay buffer [50 mM HEPES (pH 7.0), 10 mM MgCl2, 1 mM DTT, 0.01% (w/v) Igepal, 0.01% (w/v) BSA] to 4.2 nM protein concentration (concentration may vary from lot to lot of protein preparation). AntiGST-Tb antibody was diluted to 4.2 nM. The ATR-working solution was incubated for 30 min at 22° C. prior to dispensing to pre-form the complex of antiGST-Tb+GST-ATR+ATRIP. Then, 3 μl of the ATR-working solution were added to the test compound and the mixture was incubated for 10 min at 22° C. to allow pre-binding of the test compounds to ATR/ATRIP. Then, 2 μl of a 100 nM solution of either tracer A or B in assay buffer were added to the ATR-working solution. The resulting mixture was incubated for 30 min at 22° C. The measurement of the TR-FRET signal was performed in a standard HTRF-compatible MTP reader instrument (e.g. BMG Pherastar) by recording the fluorescence emissions at 545 nm and 570 nm after excitation at 337-350 nm. The ratio between emission at 570 nm divided by emission at 545 nm was calculated to give the well ratio. The experimental data (well ratios) were normalised by the following way: positive control contained ATR-working solution plus either tracer A or B solution (=0% inhibition), the negative control contained all components except GST-ATR/ATRIP (=100% inhibition).
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 367.45, ALogP 3.42, HBA 6, HBD 1, PSA 76.16, QED 0.76
Compound (SMILES): O=C(O)CCC1CCC2(CCN(c3cc(OC4CCC4)ccc3Cl)CC2)C1
InChIKey: KAHNQDWRRSJXPJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 (unknown origin)
Measurement: EC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 391.94, ALogP 5.52, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): O=c1sn(-c2cccc3c2CCCC3)c(=O)n1Cc1ccccc1
InChIKey: RRUPHLBEMFHTJY-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 338.43, ALogP 2.99, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C3=CC(=O)C=CC3=O)o2)CC1
InChIKey: GWFRAQAVGAQDRI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 386.4, ALogP 2.06, HBA 6, HBD 0, PSA 97.13, QED 0.72
Compound (SMILES): COc1nc(-c2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIKey: OEIFLGGCKNMJLG-YDZGXFTCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 360.42, ALogP 3.04, HBA 6, HBD 0, PSA 88.76, QED 0.82
Compound (SMILES): CN1C(C)(C)CC(Nc2nc3c(-c4ccc(C(=O)N5CCN(S(C)(=O)=O)CC5)cc4)cnn3c(N)c2-c2ccccc2)CC1(C)C
InChIKey: WOEVJDXDZJWENO-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 644.85, ALogP 4.43, HBA 9, HBD 2, PSA 129.17, QED 0.32
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: YLJOVCWVJCDPLN-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of degradation of Flag-tagged human HMGCR-dCat-ELuc membrane domain (1 to 499 residues) expressed in HEK293 cells assessed as reduction in HMGCR-dCat-Eluc protein level after 4 hrs by luciferase reporter assay
Measurement: EC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 562.67, ALogP 8.94, HBA 7, HBD 1, PSA 91.29, QED 0.25
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(NC/C(C)=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)n1
InChIKey: VDNHZWRAJYMIMU-JSYFPCGUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 12410 nM (pChEMBL 4.909999847412109)
Descriptors: MW 567.77, ALogP 7.11, HBA 10, HBD 1, PSA 72.39, QED 0.12
Compound (SMILES): CC(=O)c1cc(C)c(O)c(Cc2[nH]c3ccccc3c2Cc2c(O)c(C)cc(C(C)=O)c2O)c1O
InChIKey: HDCHEJJWHSXQFS-UHFFFAOYSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Binding affinity to Influenza A virus (A/Puerto Rico/8/1934(H1N1)) Hemagglutinin at 1.5625 to 50 uM by SPR assay
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.53, ALogP 5.19, HBA 6, HBD 5, PSA 130.85, QED 0.24
Compound (SMILES): c1ccc(-c2nnc(N3CCNCC3)cc2-c2ccncc2)cc1
InChIKey: FLPJMKYUGAMWET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.4, ALogP 2.62, HBA 5, HBD 1, PSA 53.94, QED 0.8
Compound (SMILES): CCc1cnc(N2CC=C(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1
InChIKey: CDWKOTFDKDWEFG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 (unknown origin) assessed as increase in cAMP level by cAMP HTRF assay
Measurement: EC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 456.59, ALogP 3.77, HBA 8, HBD 0, PSA 85.28, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1ccccc1
InChIKey: WMAJRQYZQMKYGY-SXOMAYOGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human full length CYP3A4 assessed using 7-benzyloxy-4 (trifluoromethyl)coumarin as substrate preincubated for 20 mins in presence of NADPH followed by substrate addition and measured for 2 mins by fluorometric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 519.71, ALogP 5.22, HBA 5, HBD 2, PSA 80.32, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1cc(=O)c2cc(CN3CCN(CC4CC4)CC3)ccc2o1
InChIKey: JPDWACFPWQIRAN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.61, ALogP 5.96, HBA 4, HBD 0, PSA 36.69, QED 0.35
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C4CCN(C5CCN(C)CC5)CC4)cc3c2C)cc1OC
InChIKey: AULVCMBXTZGHFR-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 447.62, ALogP 5.43, HBA 4, HBD 1, PSA 40.73, QED 0.57
Compound (SMILES): CCn1cc(NC(=O)OCc2ccc3c(c2)OCO3)c2cc(-c3nc(CN(CCO)CCO)cs3)ccc21
InChIKey: FGQGRDBJXJSLAT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 538.63, ALogP 4.05, HBA 10, HBD 3, PSA 118.31, QED 0.26
Compound (SMILES): C=CCNC(=O)CCCCCCCOc1cc(OC)cc(C(C)(C)CCCCCC)c1
InChIKey: HRILJFPQDYTDSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 431.66, ALogP 6.96, HBA 3, HBD 1, PSA 47.56, QED 0.2
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCNC(=O)OC(C)(C)C)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VCINJGPTJBYPJH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 670.21, ALogP 7.73, HBA 8, HBD 2, PSA 111.07, QED 0.15
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NS(=O)(=O)CC4CCC4)CC3)c12
InChIKey: YMIDWRMBEWRZOO-HDJSIYSDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.5, ALogP 2.31, HBA 4, HBD 3, PSA 107.71, QED 0.74
Compound (SMILES): Cc1nccc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)n1
InChIKey: UKNFKMCRDXQKMX-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.44, ALogP 4.71, HBA 7, HBD 1, PSA 98.06, QED 0.42
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccccc4OCC)cn3c2)cc1
InChIKey: GIIOZGSZXMBMMD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.53, ALogP 5.56, HBA 5, HBD 1, PSA 73.06, QED 0.34
Compound (SMILES): CC(=O)N(Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: HRSQFBFZBZVSIU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 352.31, ALogP 3.38, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): Cn1cc(NC(=O)CCc2nc(-c3ccc(O)cc3)no2)c(C(=O)O)c1
InChIKey: QLDNWJSPEASFTL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 356.34, ALogP 2.05, HBA 7, HBD 3, PSA 130.48, QED 0.62
Compound (SMILES): CC(C)Cc1ccc2c3c1CCN3CCNC2
InChIKey: WUQFMMIZXCMAAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 230.35, ALogP 2.35, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): COc1cc(C(=O)N2CCCC(Cc3ccc(F)cc3)C2)ccc1-n1cnc(C)c1
InChIKey: ADZFHVHIVAENEZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 407.49, ALogP 4.42, HBA 4, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): O=C1C(=O)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)N1CCCCCCN1C(=O)C(=O)N(CCC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: SOOUXEROTXOKBJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 634.82, ALogP 5.34, HBA 6, HBD 0, PSA 115.38, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cnccn1)C(=O)[C@@]1(C)CO1
InChIKey: XVLCOXUIMCXGPQ-HFNXLGBDSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 62.83 nM (pChEMBL 7.199999809265137)
Descriptors: MW 654.77, ALogP 2.48, HBA 8, HBD 3, PSA 162.99, QED 0.22
Compound (SMILES): COc1cc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc(OC)c1
InChIKey: AKQNNYXOWUNSOU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 9875 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 2.77, HBA 5, HBD 1, PSA 77.76, QED 0.77
Compound (SMILES): Cc1ccc(F)c(-n2ncc3c2CCC[C@H]3NC(=O)c2cc(C(F)(F)F)ccn2)c1
InChIKey: ADJDTKWSVRYLJU-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Assay B: Example compounds as described herein were dispensed with an acoustic liquid handler, Echo 550 (Labcyte) to a maximum volume of 50 nl per well in a 384 well plate. DHODH enzyme assays were performed with 4 nM recombinant human DHODH (purified essentially as described by Walse et. al., Biochemistry, 47, 8929-8936 (2008)). The reaction mixture consisted of 2 mM DL-dihydroorotic acid (#D7003, Sigma-Aldrich), 100 μM 3,4-dimethoxy-5-methyl-p-benzoquinone (#D9150, Sigma-Aldrich), and 200 μM 2,6-dichlorophenolindophenol sodium salt (DCIP) (#D1878, Sigma-Aldrich) in enzyme buffer (50 mM Tris-HCl pH 8.0, 0.1% Triton X-100, 150 mM KCl) in a final volume of 50 μl per well. A stock solution of 80 mM DCIP was prepared in DMSO just before use. Loss in absorbance by chromogen DCIP was measured at 595 nm at RT every 2 min for an hour with a plate reader (Envision, Perkin Elmer).
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.39, ALogP 4.54, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(OC(F)F)n1
InChIKey: KEAJHYWOWIQGHC-FYBSXPHGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 663.52, ALogP 5.39, HBA 10, HBD 1, PSA 108.29, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3cc4c(cc3F)COB4O)ncc2C(F)(F)F)c1
InChIKey: NFQKHOIFWBTVBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 156.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 473.2
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccc(Cl)cc4)n3)cc2)no1
InChIKey: KVWGECLWEKMQRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 516, ALogP 4.95, HBA 9, HBD 2, PSA 127.08, QED 0.18
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1
InChIKey: GPAGWSVBQUHVII-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.34, ALogP 5.22, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C)n3)cc2)CC1
InChIKey: ZOXAHJDWPZAVSF-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 422.96, ALogP 5.07, HBA 6, HBD 2, PSA 56.32, QED 0.58
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: OSRGPTRUQNJQNB-VPUSJEBWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 24770 nM (pChEMBL 4.610000133514404)
Descriptors: MW 443.62, ALogP 6, HBA 4, HBD 1, PSA 29.43, QED 0.5
Compound (SMILES): NC1CC1C1=CCCCC1
InChIKey: LAWQEEFTYXRXLT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 137.23, ALogP 1.83, HBA 1, HBD 1, PSA 26.02, QED 0.55