lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2C(F)(F)F)nc2c(-c3ccn[nH]3)nccc12
InChIKey: ZDECBZFMJDZFBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 407.4, ALogP 3.57, HBA 6, HBD 1, PSA 76.16, QED 0.71
Compound (SMILES): CCNC(=O)c1ccc(-c2c(CO)nc3c(OCc4ccccc4)cccn23)cn1.Cl
InChIKey: JUUBOUVWTUZHNW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 402.45, ALogP 3.22, HBA 6, HBD 2, PSA 88.75, QED 0.5
Compound (SMILES): CN(C)c1ccc(Nc2ccccc2C(=O)O)c(-c2ccccc2)c1Cl
InChIKey: AAQFDTXEZCHJPV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 826.4 nM (pChEMBL 6.079999923706055)
Descriptors: MW 366.85, ALogP 5.51, HBA 3, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): O=C(C1CCCC1)n1cnc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1
InChIKey: XXPSSVTZQXENQC-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 448.73, ALogP 3.64, HBA 6, HBD 2, PSA 101.29, QED 0.74
Compound (SMILES): O=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1
InChIKey: JYNMZEDVIPIWOT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.95, ALogP 4.74, HBA 4, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4cnccn4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: BRONYTUGNLAYCK-PXNSSMCTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 499.6, ALogP 0.36, HBA 7, HBD 3, PSA 140.39, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cocn1
InChIKey: SCLOQWUULAWDOK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 324.34, ALogP 2.88, HBA 7, HBD 1, PSA 82.18, QED 0.75
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: ZJKOBNREDNMDCN-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 = 16230 nM (pChEMBL 4.789999961853027)
Descriptors: MW 238.25, ALogP 1.72, HBA 3, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1OC
InChIKey: NLCMFMUGFDCLQJ-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 = 10587 nM (pChEMBL 4.96999979019165)
Descriptors: MW 339.35, ALogP 2.77, HBA 5, HBD 1, PSA 77.76, QED 0.77
Compound (SMILES): O=C(C1CC1)N1CCN(Cn2sc3ccccc3c2=O)CC1
InChIKey: YVBSNHLFRIVWFQ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Reversible binding affinity to full length human N-terminal His6-tagged PDIA1 alpha domain (18 to 134 residues) expressed in Escherichia coli BL21 Gold (DE3) by isothermal titration calorimetry
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 317.41, ALogP 1.57, HBA 5, HBD 0, PSA 45.55, QED 0.86
Compound (SMILES): C=CC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(Br)ccc34)cc12
InChIKey: WTVQYMXIVLACNH-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.29, ALogP 4.15, HBA 3, HBD 3, PSA 82.8, QED 0.32
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: HGMFNQHREUMSGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 470.64, ALogP 5.79, HBA 5, HBD 0, PSA 39.68, QED 0.31
Compound (SMILES): Clc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2
InChIKey: LMOLVAMZQBFMFZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 313.87, ALogP 4.81, HBA 1, HBD 1, PSA 12.03, QED 0.62
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-UJMXGEILSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.45, ALogP 2.28, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc2cc(Cl)cc(Cl)c2c1Nc1cccc(S(=O)(=O)NC)c1
InChIKey: SWOMTHLQJFJUKX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using [H-LRRASLG] as substrate in presence of [gamma-33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 454.34, ALogP 4.37, HBA 6, HBD 2, PSA 97.39, QED 0.54
Compound (SMILES): O=C(CN1C(=O)C2(CCOC[C@H]2F)O[C@H]1c1cccc(Cl)c1)Nc1cc2c(cn1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: LREUBQQMJXJGNU-KEDVGBLZSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 578, ALogP 3.11, HBA 7, HBD 2, PSA 122.75, QED 0.49
Compound (SMILES): CCN(c1cc(/C=C/c2ccc3c(c2)NC(=O)CO3)cc(C(=O)NCc2c(C)c3c([nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: BNAQGNBWPFWENB-MDZDMXLPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 610.76, ALogP 5.31, HBA 6, HBD 3, PSA 112.76, QED 0.3
Compound (SMILES): O=C(O)Cc1ccccc1OCc1cccc(-c2ccc3c(c2)CNCC3)c1
InChIKey: PKSHGMOAJDEGBL-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a 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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.45, ALogP 4.21, HBA 3, HBD 2, PSA 58.56, QED 0.68
Compound (SMILES): CN1CCc2nc(-c3cccc(OCC(=O)NC4CCC4)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: ACKYORBYCXXOKP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 509.61, ALogP 4.31, HBA 7, HBD 3, PSA 108.06, QED 0.32
Compound (SMILES): COc1ccnc(Oc2nn(C3CC3)c3ncnc(N)c23)c1
InChIKey: BPAUGEUNCPBTAX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 298.31, ALogP 1.94, HBA 8, HBD 1, PSA 100.97, QED 0.78
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(CC)ccc4[nH]ncc24)C3)CC1
InChIKey: KGHFTMGZXBSSEC-NRFANRHFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 530.68, ALogP 2.79, HBA 8, HBD 1, PSA 93.72, QED 0.47
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cccc(C(F)(F)F)c1
InChIKey: PUYTXHCCWPLVRO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 283.25, ALogP 3.81, HBA 2, HBD 1, PSA 42.23, QED 0.91
Compound (SMILES): Cc1c(CC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12
InChIKey: OURYQZQVANHXOK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 547.97, ALogP 5.97, HBA 5, HBD 2, PSA 109.75, QED 0.24
Compound (SMILES): Cc1cccc(N(C)c2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: XOBINHQHMGZFDI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal Hex-tagged DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 316.37, ALogP 3.26, HBA 6, HBD 0, PSA 59.21, QED 0.58
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OCc1cn(-c2ccc(C(C)C)cc2)nn1
InChIKey: NBQMCUIQAJMAHH-BVRRACLCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 20287 nM (pChEMBL 4.690000057220459)
Descriptors: MW 547.78, ALogP 7.64, HBA 6, HBD 0, PSA 66.24, QED 0.33
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1nc2ccccc2[nH]1
InChIKey: PIINQKJACAIKID-VXLYETTFSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.27, ALogP 3.03, HBA 4, HBD 2, PSA 87.21, QED 0.53
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CCO)C1(F)F
InChIKey: CBZBFGUUFVGZPJ-QQRDMOCMSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.31, ALogP -0.22, HBA 8, HBD 4, PSA 116.32, QED 0.61
Compound (SMILES): c1cn2cc(-c3cnc4cn[nH]c4n3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: MGRJMWYCHSGHRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 468.53, ALogP 2.33, HBA 10, HBD 2, PSA 112.39, QED 0.4
Compound (SMILES): Cc1cc(Nc2ccc(S(N)(=O)=O)cc2)cc(C)c1F
InChIKey: HEOXKRJDPVGJRE-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 96400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 294.35, ALogP 2.83, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)cnn1
InChIKey: WFLSVGGAWBCMBH-OZZUKWCMSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.54, ALogP 4.44, HBA 7, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3cccc(C(=N)N)c3)c2O)cc1
InChIKey: YHDKEZHJEWCOPI-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.37, ALogP 3.19, HBA 5, HBD 4, PSA 107.91, QED 0.44
Compound (SMILES): CC(C)Oc1cc(N2[C@H](C)COC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIKey: XXIDXEBDJANSDE-ZIAGYGMSSA-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 367.45, ALogP 3.42, HBA 6, HBD 1, PSA 76.16, QED 0.76
Compound (SMILES): C[C@H]1CN(c2c(Cl)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UFIZEEXQYAMFJQ-KRWDZBQOSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of full-length C-terminal His6 tagged TVMV-pFBgate fused human DGKalpha expressed in baculovirus infected Sf9 insect cells using liposome as substrate preincubated for 10 mins followed by compound addition and measured after 1 hr in presence of ATP by LIPGLO luminescence based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 519.98, ALogP 5.04, HBA 6, HBD 0, PSA 65.16, QED 0.38
Compound (SMILES): COC(=O)CC[C@@H]1N[C@H](C(=O)NCc2ccc(F)cc2)Cc2c1[nH]c1ccccc21
InChIKey: BWDFPQXMRYCTCK-PMACEKPBSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.46, ALogP 3.13, HBA 4, HBD 3, PSA 83.22, QED 0.55
Compound (SMILES): O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(cnn4-c4ccccc4)c3)C2)CC1
InChIKey: UVKDMKYKGJOKSL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.56, ALogP 3.31, HBA 5, HBD 0, PSA 61.68, QED 0.46
Compound (SMILES): Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)c1C
InChIKey: ONXLPQBYPUBYEJ-BRJLIKDPSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to Survivin (unknown origin) assessed as dissociation constant by fluorogenic assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 469.46, ALogP 4.78, HBA 10, HBD 3, PSA 151.56, QED 0.22
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: KBQYYXDCPRZITN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 625.86, ALogP 5.22, HBA 6, HBD 2, PSA 80.91, QED 0.34
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: VWXSJQBCFCSEGI-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 387.37, ALogP 5.81, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: PEMKQYDZEZEFES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) by fluorometric assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 421.44, ALogP 2.76, HBA 7, HBD 3, PSA 138.04, QED 0.45
Compound (SMILES): CCN1CCN(CC(=O)Nc2nnc3c4ccccc4nc(Sc4ccc(Br)cc4)n23)CC1
InChIKey: DRXWPAWHPZTNBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-TK using PTK substrate after 40 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 526.46, ALogP 3.77, HBA 8, HBD 1, PSA 78.66, QED 0.38
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PMQKCGRFSSLTDY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1029.4
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: NLIBKESLXRYMGS-VPUSJEBWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 545.73, ALogP 5.84, HBA 6, HBD 2, PSA 100.21, QED 0.26
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)COCC[C@H]2CC1(F)F
InChIKey: HPFYCMCPLABMMZ-WLRWDXFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 453.4, ALogP 2.8, HBA 7, HBD 2, PSA 111.72, QED 0.67
Compound (SMILES): Cc1ncccc1OC[C@@H]1C[C@H]2C[C@H]2N1C.Cl
InChIKey: ZVTLBZRPRFSPQV-AHBISNNASA-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 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 218.3, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCCCC3)n2)cc1
InChIKey: XZDDYBCTOCDBDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 365.36, ALogP 3.33, HBA 5, HBD 2, PSA 84.14, QED 0.87
Compound (SMILES): NS(=O)(=O)CCONc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: NSPMXQZNEZDKOC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 439.22, ALogP 0.85, HBA 9, HBD 4, PSA 164.96, QED 0.16
Compound (SMILES): COc1ccc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)cn1.Cl
InChIKey: JKPQEBDNWABOPQ-GNPQZNTHSA-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 220.27, ALogP 1.22, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Br)cc1
InChIKey: LUVQLVJTOZVLDB-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 412.16, ALogP 3.89, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): Cc1ncn(C2CCC2)c1-c1nnc([C@@H]2C[C@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)CCO2)[nH]1
InChIKey: PIEVXNJSXLPQBC-MOPGFXCFSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.51, ALogP 4.71, HBA 6, HBD 1, PSA 88.93, QED 0.56
Compound (SMILES): CCCCCC(=O)N[C@@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: RMLDGSREBIUICI-HZPIKELBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeLa cells measured after 24 hrs by Renilla-luciferase reporter gene assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 4.62, HBA 4, HBD 5, PSA 129.33, QED 0.13
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(C(F)(F)F)cc4)c(C)nc23)C1
InChIKey: GZWSXOMWYVRVEQ-QGZVFWFLSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 417.44, ALogP 3.75, HBA 5, HBD 1, PSA 62.53, QED 0.71
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)c3cnn(Cc4ccc(F)cc4)c3c2)c2cc[nH]c(=O)c21
InChIKey: HSHYHFBXEQBEOV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 465.51, ALogP 3.44, HBA 6, HBD 2, PSA 101.78, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccco2)cc1
InChIKey: KPMDAPSHUTZFMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 280.35, ALogP 1.26, HBA 4, HBD 2, PSA 85.33, QED 0.78
Compound (SMILES): Cc1c(COc2ccc3cc(CNCCO)ccc3c2)cccc1-c1ccccc1
InChIKey: IDGQHLRWLQXWSX-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 397.52, ALogP 5.48, HBA 3, HBD 2, PSA 41.49, QED 0.39
Compound (SMILES): COc1ccccc1-n1nnc2c1C(=O)c1ccccc1C2=O
InChIKey: PVBXEQACXLZKQF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 305.29, ALogP 2.05, HBA 6, HBD 0, PSA 74.08, QED 0.57
Compound (SMILES): Nc1nc(-c2ccc(OCCCl)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: OIMCHLKQSFSGLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.82, ALogP 2.75, HBA 7, HBD 1, PSA 87.44, QED 0.54
Compound (SMILES): COc1cc2c(c(O)c1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2
InChIKey: PMQBKFKEJGCJIK-KRWDZBQOSA-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 = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 354.4, ALogP 4.32, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC12CCCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: KSFZZBKQLOPCMF-WHOSBYHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): COc1ccccc1CC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: CDZQINDPHHFTHS-FMNCTDSISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]-SIP from human recombinant S1P1 expressed in CHO cell membranes measured after 45 mins by radioligand competitive binding analysis
Measurement: IC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 459.52, ALogP 4.51, HBA 4, HBD 3, PSA 102.01, QED 0.5
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CBr)COP(=O)(O)O
InChIKey: TVVXPKBESRZJBO-GDCKJWNLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 499.42, ALogP 6.44, HBA 4, HBD 2, PSA 93.06, QED 0.07
Compound (SMILES): C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(OC)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@H]1c2c(O)ccc3[nH]cc(c23)CCN1C
InChIKey: HNUFTWPPHJNPFU-IAHZPEPOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 30 mins by fluorescence-based method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 750.8, ALogP 2.72, HBA 14, HBD 5, PSA 198.7, QED 0.1
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2nnc3c(Cl)cccn23)c1)c1ccc(Cl)nc1Cl
InChIKey: DXLQRBYXAMRQFB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Binding affinity to recombinant human Smo receptor assessed as dissociation constant at equilibrium by SPR analysis
Measurement: Kd = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 453.12, ALogP 5.66, HBA 5, HBD 1, PSA 72.18, QED 0.41
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]3CNC[C@H]3O)nc12
InChIKey: SMVTWEKPNPYGQX-DLBZAZTESA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.47, ALogP 2.21, HBA 7, HBD 4, PSA 86.51, QED 0.54
Compound (SMILES): S=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: MQGITIPSCMYMEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at recombinant human 5-HT2C expressed in human U2OS cells by pathhunter beta-arrestin assay
Measurement: IC50 > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 385.58, ALogP 2.73, HBA 5, HBD 1, PSA 44.29, QED 0.79
Compound (SMILES): CN(C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc5ccncc5c4)=CC[C@@H]32)C1
InChIKey: OMXPPLKRCNPLSE-HUJRVBEYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.66, ALogP 7.2, HBA 2, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CNc1nc(NC2CCCC(C(=O)NCc3ccccc3C(F)(F)F)C2)nc(N2CCN(C)CC2)n1
InChIKey: YCMNQPDTJCUTEK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.58, ALogP 2.97, HBA 8, HBD 3, PSA 98.31, QED 0.53
Compound (SMILES): C=CC(=O)NCCOc1cc(C(O)c2ccccc2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: SIUAOAWSNLYLKV-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 502.52, ALogP 5.41, HBA 4, HBD 4, PSA 103.03, QED 0.16
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCCN1CCOCC1
InChIKey: FXBMEQRIIAVNDC-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 562.65, ALogP 1.78, HBA 9, HBD 2, PSA 151.55, QED 0.27
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3O)CC2)n[nH]1
InChIKey: OKQSPKKMFXURBD-UHFFFAOYSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.95, ALogP 3.46, HBA 6, HBD 3, PSA 94.3, QED 0.54
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCCN)nc12
InChIKey: YNSKNIDAACFBJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 394.57, ALogP 4.79, HBA 6, HBD 3, PSA 80.27, QED 0.39
Compound (SMILES): O=C(CCCCCNc1nc2cc(C(=O)O)ccc2c2cnccc12)NO.O=C(O)C(F)(F)F
InChIKey: OWWIXJQOUFVGBF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 368.39, ALogP 2.96, HBA 6, HBD 4, PSA 124.44, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2nc(COc3ccc(-n4cnnn4)cc3)cs2)CC1
InChIKey: CNHUBDBTWKZLTJ-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 440.53, ALogP 3.72, HBA 9, HBD 0, PSA 95.26, QED 0.6
Compound (SMILES): C[C@@H]1C[C@H]1COC(C)(C)[C@@H]1C[C@H]1[C@]12CN(c3ncccn3)C[C@H]1CSC(N)=N2
InChIKey: BFGQEVKVRRYAQC-IFEDNLKFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.58, ALogP 2.8, HBA 7, HBD 1, PSA 76.63, QED 0.79
Compound (SMILES): CN1CCN(C(=O)[C@H](N)Cc2ccccc2)CC1.Cl
InChIKey: XBJCEXLUPUKKEX-BTQNPOSSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 247.34, ALogP 0.33, HBA 3, HBD 1, PSA 49.57, QED 0.84
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1c(Cl)cccc1Cl
InChIKey: CUBRSNKBKNFZPZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 284.14, ALogP 4.1, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: GJTVPXUQCGHURC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.98, ALogP 5.84, HBA 4, HBD 0, PSA 48, QED 0.42
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Cl
InChIKey: FEJKGMZPNSBOTF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cell lysates using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 384.88, ALogP 2.62, HBA 4, HBD 2, PSA 98.49, QED 0.83
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1
InChIKey: CFKPVJYMYLGYBY-FQEVSTJZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 516.65, ALogP 2.53, HBA 8, HBD 1, PSA 93.72, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1Cc1ccc(OCc2ccc(-c3nn[nH]n3)cc2)cc1
InChIKey: KPWBATBMHSAKCB-DEOSSOPVSA-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 482.54, ALogP 3.25, HBA 6, HBD 2, PSA 113.1, QED 0.38
Compound (SMILES): CN(C)CCNc1nc(SCc2ccccc2)nc2nc(N)sc12
InChIKey: DOMJQBYHUSXKPW-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 = 89500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.51, ALogP 2.93, HBA 8, HBD 2, PSA 79.96, QED 0.5
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(CCC(=O)NCCCNC(=O)OC5CC/C=C/CCC5)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: FJVYRZIXXSZEGZ-NSCUHMNNSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human GST-tagged DDR1 (440 to 876 residues) expressed in baculovirus expression system using fluorescein-Poly GAT as substrate incubated for 1 to 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 397.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 790.93, ALogP 6.5, HBA 9, HBD 3, PSA 132.03, QED 0.13
Compound (SMILES): CNC(=O)c1ccc(=O)n(Cc2cc(Br)ccc2F)c1
InChIKey: GWUMCWHPIGGSQS-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.16, ALogP 2.16, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): CC1(Cn2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)cn2)COC1
InChIKey: QFZPBPYLDQVEKG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 450.54, ALogP 4.28, HBA 9, HBD 1, PSA 88.25, QED 0.55
Compound (SMILES): C#CCOc1ccc(C[C@@H]2NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc3ccccc3)OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC2=O)cc1
InChIKey: WVTPDUPEUGZCKP-JAWKZICPSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Substrate activity at OATP1B3 (unknown origin) expressed in HEK293 cells assessed as cytotoxicity incubated for 48 hrs by sulforhodamine B assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1083.25
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
InChIKey: GLCYYPGLWQMRAV-GDUNTXNNSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 2618 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1719.99
Compound (SMILES): CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: QSEQWAIRBDLQKI-HTXNQAPBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8720.1 nM (pChEMBL 5.059999942779541)
Descriptors: MW 404.47, ALogP 3.02, HBA 7, HBD 1, PSA 120.59, QED 0.52
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C1COC1)C2
InChIKey: QKLROSRUQBSAMC-NMGKINTBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 338.5, ALogP 3.32, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): Nc1cc(F)c(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)cc1F
InChIKey: RGVNKOFWXQLELK-HNNXBMFYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 368.43, ALogP 4.32, HBA 4, HBD 3, PSA 62.97, QED 0.6
Compound (SMILES): CCCNC(=O)C1(c2ccc(NC(=O)c3cn(C)nn3)cc2)CCC1
InChIKey: CVUVALXGKXHVAT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 341.42, ALogP 2.02, HBA 5, HBD 2, PSA 88.91, QED 0.84
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1C/C(=N\O)C(=O)N1c1cccs1
InChIKey: ABRCUVAJIWIZPZ-DZUMZMOTSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 expressed in human HEK293 cells assessed as reduction in BzATP-stimulated TO-PRO-3 incorporation preincubated with compound and TO-PRO-3 for 15 mins prior to BzATP addition and measured after 1 hr by Fluo-3AM dye based flow cytometry
Measurement: IC50 = 3724 nM (pChEMBL 5.429999828338623)
Descriptors: MW 398.27, ALogP 3.31, HBA 5, HBD 2, PSA 82, QED 0.61
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: ALIJNJWQOZKBPP-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 333.27, ALogP 3.13, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1nc2ccccc2[nH]1
InChIKey: VTOFZMKNXCTFDR-RQZCQDPDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 282.28, ALogP 2.47, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIKey: MYROLRWFEBCOAO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin) after 30 mins by Kinase-Glo assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.47, ALogP 3.37, HBA 8, HBD 0, PSA 106.52, QED 0.46
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCC(O)C3)cc2Cl)cccc1-c1ccccc1
InChIKey: JPHLDDSUSRNDBV-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 >= 10 nM (pChEMBL 8)
Descriptors: MW 539.08, ALogP 6.91, HBA 5, HBD 1, PSA 65.72, QED 0.25
Compound (SMILES): CC1(C)C(=O)N(c2ccc(NCCNC3CCOCC3)cc2)c2cc(Cl)ccc2-c2cc(Cl)ccc21
InChIKey: RXJMSINVRPFYPY-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at PTHR1 (unknown origin) expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP level incubated for 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 524.49, ALogP 6.8, HBA 4, HBD 2, PSA 53.6, QED 0.35
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN1CCO[C@H](C)C1)S(=O)(=O)c1ccc(N)cc1
InChIKey: ZLLQBCBNOBPVEX-QGUKFAFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 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 and measured for 10 mins by FRET assay
Measurement: Ki = 18.95 nM (pChEMBL 7.71999979019165)
Descriptors: MW 532.71, ALogP 1.72, HBA 7, HBD 3, PSA 125.2, QED 0.36