lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCOC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XCOQTFFMFTWVMC-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)-6His) and PI3Kα, β, δ (6-His(p110-p85α)) was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at R.T. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kα, β, γ or 0.6 nM PI3Kδ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM for δ or γ and 33 μM for a or 1) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of enzyme for 15 min prior to the addition of 2 μl substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter. All additions were followed by a short centrifugation step.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 567.69, ALogP 4.76, HBA 9, HBD 1, PSA 121.8, QED 0.43
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCC(=O)Nc4ccc(N5CCN(C)CC5)c(Cl)c4)cc3)nc2c1
InChIKey: UZWCUBDJHDWTFV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 564.04, ALogP 4.03, HBA 8, HBD 2, PSA 109.02, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: CRLGCHNGOJRZNC-QWMLEZLWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1981.36
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells using myelin basic protein as substrate incubated for 110 mins in presence of ATP by non-radioactive ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: JHIRSHLLKDOJGA-LPJYYAHMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1912.24
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@@H]4[C@@H](COP(=O)(S)O[C@@H]2[C@@H]3O)C[C@@H](Oc2ccncn2)[C@@H]4F)c(=O)[nH]1
InChIKey: NBTGHBHVPPFXTL-OMXPKPSISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: TR-FRET Assay: 40 nL of test compounds in DMSO were added to wells in a white, 384 well microtitre plate (Greiner 784075). 2 uL STING assay buffer (PBS and 0.01% BSA) containing fluorescein labeled ligand (c[G(2′,5′)p-2′-Fluo-AHC-A(3′,5′)p]Biolog C 195, 100 nM final) and Tb labeled Streptavidin (Streptavidin-Tb cryptateCisBio 610SATLB) were added. Then 2 uL STING assay buffer containing STING protein (100 nM final) was added and the mixture was incubated at rt for 60 minutes. The plates were then read on a BMG PheraStar Plus reader (LanthaScreen module).For the assay method described above, test compound percent inhibition, at various concentrations, was calculated relative to untreated and DMSO only treated samples. Compound concentration versus percent inhibition curves were fitted to generate IC50 values. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 667.53, ALogP 1.45, HBA 16, HBD 5, PSA 225.12, QED 0.2
Compound (SMILES): Oc1cccc([C@]23CCC[C@H](NCC2)[C@H]3O)c1
InChIKey: SCLHPUJRNBPHLE-MJBXVCDLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 1.54, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): CNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MXZLWDMMDSHACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at 5-HT7R (unknown origin) transfected in HEK293 cells expressing tTA-dependent luciferase reporter and beta arrestin 2-TEV fusion gene assessed as beta arrestin recruitment incubated for 22 hrs by Tango assay
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 275.78, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): N#CC1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIKey: CDTXEVWHMGPGKZ-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Enzyme Assay: The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 349.4, ALogP 1.74, HBA 7, HBD 1, PSA 107.69, QED 0.9
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCOCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: KDSLANAJQYLHMO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 582.71, ALogP 3.05, HBA 9, HBD 3, PSA 142.62, QED 0.42
Compound (SMILES): Cc1nc(OCc2ccsc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: BWRQNVDGLTUELI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by ADP hunter plus assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.41, ALogP 3.55, HBA 6, HBD 2, PSA 89.71, QED 0.59
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: MPRPXKJEQSGPAD-OABFTLAQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 651.53, ALogP 2.48, HBA 15, HBD 4, PSA 204.89, QED 0.24
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cn(-c3ccccn3)nn2)cn1
InChIKey: YXTLPSCAQVIJST-GFCCVEGCSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 495.39, ALogP 4.76, HBA 7, HBD 1, PSA 90.52, QED 0.4
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: LBOIADDVPDKMAV-YVQQOERGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1124.27
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nccc(NCCc2cnc[nH]2)n1
InChIKey: ZJECJFJNVHNEPD-UHFFFAOYSA-N
Target: Myosin light chain kinase 2, skeletal/cardiac muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1R3
Assay: Inhibition of full length recombinant human MYLK2 using KKLNRTLSFAEPG as substrate incubated for 40 mins in presence of [gamma-33P-ATP] by radiometric scintillation assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 366.35, ALogP 2.67, HBA 7, HBD 3, PSA 96.34, QED 0.59
Compound (SMILES): CCOc1ccc2c(=O)[nH]c3sccc3c2c1
InChIKey: LKASVOXYBOMEHH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (1 to 583 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.3, ALogP 3.14, HBA 3, HBD 1, PSA 42.09, QED 0.75
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CC[C@H](N(C)S(C)(=O)=O)C4)C3)[nH]c12
InChIKey: ZLVKIBLQXFILMA-IKGGRYGDSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using Bupropion as substrate by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.58, ALogP 2.62, HBA 4, HBD 2, PSA 85.51, QED 0.73
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cncnc3)nn2)[C@H]1O
InChIKey: XUWUKOCAMCFANQ-COQUQQDQSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of moues Gal3-induced hemagglutination using mouse RBC incubated for overnight by hemagglutination assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 636.61, ALogP 0.78, HBA 15, HBD 3, PSA 175.58, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: JHKQTFSLPMMELW-VTBUDEGHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulator activity at human Nav1.5 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 108.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 3276.76
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: UKUQNPULUQDCMS-XFQWPLCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse HN9.10 cells by radioligand binding assay
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 799.77, ALogP 4.66, HBA 7, HBD 5, PSA 174.17, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: YNSAQUOMAFQHCM-SKABWFMLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulator activity at human Nav1.5 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 138.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 3309.79
Compound (SMILES): CC(C)(CCCCCCC#N)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: IGSAQGJQMKOTAG-HMXCVIKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at 3xHA tagged human CB2 receptor expressed in CHO-K1 cells assessed as reduction in forskolin-stimulated cAMP accumulation incubated for 30 mins by cAMP assay
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 413.6, ALogP 6.2, HBA 4, HBD 2, PSA 73.48, QED 0.5
Compound (SMILES): Oc1cccc([C@]23CCC[C@H](NCC2)[C@@H]3O)c1
InChIKey: SCLHPUJRNBPHLE-IHRRRGAJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 1.54, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: XDXZHIQVJAQRGY-XMMPIXPASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 601.67, ALogP 1.95, HBA 10, HBD 3, PSA 168.14, QED 0.36
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCCC5)ncc4F)cc3n2)CC1
InChIKey: HUNWQLBOLVYRMW-RUZDIDTESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.56, ALogP 4.06, HBA 7, HBD 2, PSA 77.41, QED 0.61
Compound (SMILES): Cn1c(CNC(=O)c2cnn3cccnc23)nc2c(C(=O)O)cccc21
InChIKey: RIDJONSHBHOWSE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time-resolved FRET-based assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.34, ALogP 1.24, HBA 7, HBD 2, PSA 114.41, QED 0.57
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)ncn3-c2ccccc2)cc1OC
InChIKey: OOKFRASIHFMNAG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.43, ALogP 4.65, HBA 5, HBD 1, PSA 48.31, QED 0.54
Compound (SMILES): CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4OC)cc3)c2cc1F
InChIKey: DZAPMAGSEHVBQI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length His-tagged human AURB expressed in baculovirus expression system using tetra-LLRASLG peptide as substrate incubated for 180 mins in presence of ATP
Measurement: IC50 = 548.4 nM (pChEMBL 6.260000228881836)
Descriptors: MW 543.52, ALogP 6.49, HBA 6, HBD 3, PSA 97.4, QED 0.21
Compound (SMILES): COc1cc2c(c(CO)c1OC)C[C@H]1c3c(cc4c(c3OC)OCO4)CC[N+]1=C2.O=C([O-])C(F)(F)F
InChIKey: LAUUZZSJCGXKPG-NTISSMGPSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: Ki = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 398.44, ALogP 2.22, HBA 6, HBD 1, PSA 69.39, QED 0.8
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OPGRGKVSHSPEOI-NCFDXLCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 464.56, ALogP 2.67, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): O=C(CCCSC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: KLPIKEBAJICFPE-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as fluorogenic substrate measured after 1 hr by flourescence plate reader method
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 401.49, ALogP 2.44, HBA 5, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): CCc1c(-c2cc(OC)c3nc(N)ncc3c2)ccc(O)c1F
InChIKey: JMEBPFHEUOFDJD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST/6His-tagged VEGFR2 using Biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate incubated for 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.33, ALogP 3.29, HBA 5, HBD 2, PSA 81.26, QED 0.78
Compound (SMILES): O=C(O)c1cnc(SCCCCc2ccccc2)[nH]c1=O
InChIKey: MPSRPXNJOFBAEI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human N-terminal His6-tagged KDM5B (L882 to S1761 residues) expressed in insect cells using H3K4(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 304.37, ALogP 2.58, HBA 4, HBD 2, PSA 83.05, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1
InChIKey: MLOKHGQUCOEVIY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 (875 to end residues) using GGMEDIYFEFMGGKKK as substrate measured after 40 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 454.56, ALogP 2.31, HBA 8, HBD 3, PSA 122.47, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(S)O[C@H]2[C@H]1F
InChIKey: IAOSONHXVQMOMS-KLDWUSTBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 694.54, ALogP 2.19, HBA 18, HBD 4, PSA 228.76, QED 0.17
Compound (SMILES): CN(C)c1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12
InChIKey: JMLJEYLWRAPHBL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.76, ALogP 3.11, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): Cc1nc(OCc2cc(C)on2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: CIJWGWNHXQYIJC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin) by ADP hunter plus assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.36, ALogP 2.79, HBA 7, HBD 2, PSA 115.74, QED 0.59
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O
InChIKey: YXSUJYIAFJZLAJ-KDYSTLNUSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.53, ALogP 2.9, HBA 6, HBD 2, PSA 117.28, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DPPBMHXXQRAKPB-RVMKJBODSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1863.22
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GYZYRFUWOYTGJA-IXKZDAGASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1152.32
Compound (SMILES): Cc1nnc2c(NC3CCN(CC(C)(F)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIKey: OAFNXIAXHDYYCH-ISJGIBHGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 residues) (unknown origin) transfected in human HCT116 cells incubated for 18 hrs in presence of efflux inhibitor reversan by NanoBRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 566.66, ALogP 3.23, HBA 8, HBD 2, PSA 107.76, QED 0.47
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human PAK2 by radiometric PanQinase activity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCOCC2)cc1
InChIKey: ZPMULUKHFNMJPF-FQEVSTJZSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity BRD3 BD2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1996 nM (pChEMBL 5.699999809265137)
Descriptors: MW 512.55, ALogP 3.83, HBA 5, HBD 2, PSA 90.98, QED 0.61
Compound (SMILES): O=C(NCc1cc2cc(Cl)cc(C(=O)O)c2o1)c1cncc2cccnc12
InChIKey: ULIMXARMEIZWAX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 381.77, ALogP 3.66, HBA 5, HBD 2, PSA 105.32, QED 0.56
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: XGBNYYCTJVZIKG-RBUKOAKNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated 10 mins in presence of NADPH by solid phase extraction mass spectrometry analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.4, ALogP 2.85, HBA 7, HBD 3, PSA 139.41, QED 0.61
Compound (SMILES): Cl.O=C(CCc1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KUOBSOJCPUJLSG-NCFDXLCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 464.56, ALogP 2.67, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)O)cc3)cc2F)N1CC(C)(C)F
InChIKey: XKYAKCQZMYWSSE-CHAGWJKLSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 492.54, ALogP 6.9, HBA 2, HBD 2, PSA 56.33, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UICVQJGBBAMKDX-YKJXLCRQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1873.26
Compound (SMILES): Cc1nc(OCc2cncs2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: UBGUCDLLEIGHHP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin) by ADP hunter plus assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 338.4, ALogP 2.95, HBA 7, HBD 2, PSA 102.6, QED 0.59
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PKERXAQSXFSAIU-BRWVUGGUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.49, ALogP -0.82, HBA 11, HBD 3, PSA 184.42, QED 0.39
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2cc(C)c(O)c(C)c2)CC1
InChIKey: AXIMWGIJSAJOAU-VDYROPKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 816.8, ALogP 6.44, HBA 6, HBD 3, PSA 136.28, QED 0.16
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSCS2
InChIKey: UPLKJPLAVVLRRJ-JTFWLEIXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of human alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1861.92
Compound (SMILES): CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)CN1
InChIKey: JDJOUBVVSQDIRC-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) in presence of ATP by kinase activity assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 490.47, ALogP 4.71, HBA 6, HBD 3, PSA 106.49, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MNCXDBZMFJGEHV-JPVKUASSSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1635.92
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5nccnc45)C3)n2-c2ccccc2F)nc1
InChIKey: ARCOJIXZDJYBCH-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) incubated for 30 mins in presence of NAD
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.55, ALogP 4.49, HBA 8, HBD 1, PSA 107.71, QED 0.34
Compound (SMILES): CCCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MILNGRIOFATLCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5-HT1ER (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.86, ALogP 4.95, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): FC(F)(F)c1cc(NCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)ccn1
InChIKey: QWSDRNYEGNKRGV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 411.39, ALogP 5.09, HBA 6, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: UVJBRYNBZSRMBZ-QBVFIYOBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1828.17
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)NCC(N)=O
InChIKey: LCMPJODVRWZXLL-LJQANCHMSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-43RFa from human QRFP receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.52, ALogP 0.47, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): Cc1cc(-c2cc3[nH]nc(N[C@@H]4CCNC[C@H]4F)c3cc2C2CC2)cc(C)n1
InChIKey: JUSJRQVEHUHMRQ-WOJBJXKFSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in human PBMC cells assessed as inhibition of ODN2216 stimulated IFNalpha level preincubated for 30 mins followed by stimulation and measured after 20 hrs by AlphaLISA method
Measurement: IC50 > 570 nM (pChEMBL 6.24399995803833)
Descriptors: MW 379.48, ALogP 4.23, HBA 4, HBD 3, PSA 65.63, QED 0.63
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCOC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XCOQTFFMFTWVMC-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)-6His) and PI3Kα, β, δ (6-His(p110-p85α)) was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at R.T. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kα, β, γ or 0.6 nM PI3Kδ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM for δ or γ and 33 μM for a or 1) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of enzyme for 15 min prior to the addition of 2 μl substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter. All additions were followed by a short centrifugation step.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 567.69, ALogP 4.76, HBA 9, HBD 1, PSA 121.8, QED 0.43
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCC(=O)Nc4ccc(N5CCN(C)CC5)c(Cl)c4)cc3)nc2c1
InChIKey: UZWCUBDJHDWTFV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 564.04, ALogP 4.03, HBA 8, HBD 2, PSA 109.02, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: CRLGCHNGOJRZNC-QWMLEZLWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1981.36
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Escherichia coli using DYRKtide peptide as substrate incubated for 110 mins in presence of ATP by non-radioactive ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: JHIRSHLLKDOJGA-LPJYYAHMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1912.24
Compound (SMILES): Oc1cccc([C@]23CCC[C@H](NCC2)[C@H]3O)c1
InChIKey: SCLHPUJRNBPHLE-MJBXVCDLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 1.54, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): CNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MXZLWDMMDSHACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at 5-HT7R (unknown origin) transfected in HEK293 cells expressing tTA-dependent luciferase reporter and beta arrestin 2-TEV fusion gene assessed as beta arrestin recruitment incubated for 22 hrs by Tango assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 275.78, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): N#CC1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIKey: CDTXEVWHMGPGKZ-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Enzyme Assay: The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 349.4, ALogP 1.74, HBA 7, HBD 1, PSA 107.69, QED 0.9
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCOCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: KDSLANAJQYLHMO-INIZCTEOSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PIK3C2A (unknown origin) assessed as reduction in substrate phosphorylation by FRET Adapta assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 582.71, ALogP 3.05, HBA 9, HBD 3, PSA 142.62, QED 0.42
Compound (SMILES): Cc1nc(OCc2ccsc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: BWRQNVDGLTUELI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) by TR FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.41, ALogP 3.55, HBA 6, HBD 2, PSA 89.71, QED 0.59
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: MPRPXKJEQSGPAD-OABFTLAQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ mutant in human THP-1 dual cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 651.53, ALogP 2.48, HBA 15, HBD 4, PSA 204.89, QED 0.24
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cn(-c3ccccn3)nn2)cn1
InChIKey: YXTLPSCAQVIJST-GFCCVEGCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate incubated for 40 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.39, ALogP 4.76, HBA 7, HBD 1, PSA 90.52, QED 0.4
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: LBOIADDVPDKMAV-YVQQOERGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1124.27
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nccc(NCCc2cnc[nH]2)n1
InChIKey: ZJECJFJNVHNEPD-UHFFFAOYSA-N
Target: Myosin light chain kinase 2, skeletal/cardiac muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1R3
Assay: Inhibition of NanoLuc-fused MYLK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.35, ALogP 2.67, HBA 7, HBD 3, PSA 96.34, QED 0.59
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CC[C@H](N(C)S(C)(=O)=O)C4)C3)[nH]c12
InChIKey: ZLVKIBLQXFILMA-IKGGRYGDSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using Paclitaxel as substrate by LC-MS/MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.58, ALogP 2.62, HBA 4, HBD 2, PSA 85.51, QED 0.73
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cncnc3)nn2)[C@H]1O
InChIKey: XUWUKOCAMCFANQ-COQUQQDQSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Gal3-induced chemotaxis using human monocyte incubated for 4 hrs by calcein-AM dye based assay
Measurement: IC50 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 636.61, ALogP 0.78, HBA 15, HBD 3, PSA 175.58, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: JHKQTFSLPMMELW-VTBUDEGHSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q9WTU3
Assay: Modulator activity at mouse Nav1.6 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 3276.76
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: UKUQNPULUQDCMS-XFQWPLCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 799.77, ALogP 4.66, HBA 7, HBD 5, PSA 174.17, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: YNSAQUOMAFQHCM-SKABWFMLSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q9WTU3
Assay: Modulator activity at mouse Nav1.6 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 240.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 3309.79
Compound (SMILES): Oc1cccc([C@]23CCC[C@H](NCC2)[C@@H]3O)c1
InChIKey: SCLHPUJRNBPHLE-IHRRRGAJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 1.54, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Cn1c(CNC(=O)c2cnn3cccnc23)nc2c(C(=O)O)cccc21
InChIKey: RIDJONSHBHOWSE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 350.34, ALogP 1.24, HBA 7, HBD 2, PSA 114.41, QED 0.57