lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3ccc(F)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: SNGTXEQRZGNNJM-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 572.69, ALogP 4.38, HBA 7, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): Clc1ccc(CCNc2ncnc3cc(OCC4CCN(CCNc5ccnc6ccccc56)CC4)ccc23)cc1
InChIKey: VIOCZZKCBHZKLK-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of full length His-tagged human DNMT1 using SAM/[methyl-3H]SAM assessed as reduction of methylation in biotinylated hemimethylated DNA duplex after 1 hr by scintillation counting method
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 567.14, ALogP 6.69, HBA 7, HBD 2, PSA 75.2, QED 0.18
Compound (SMILES): COc1cnc2cccc(CCNC(=O)CF)c2c1
InChIKey: APMXHCAHOBFQKX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 262.28, ALogP 1.87, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3occc3n2)cc1
InChIKey: BSNUBNZYKGSKKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human Ramos B cells assessed as decrease in intracellular calcium flux measured for 3.5 mins by calcium-5 dye based FLIPR assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 393.37, ALogP 4.08, HBA 6, HBD 3, PSA 92.08, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(C)c2)CC[C@]314
InChIKey: DSAXMMMTFWMNAS-LTMDYEENSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 590.7, ALogP 3.68, HBA 7, HBD 1, PSA 109.52, QED 0.44
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(C(F)(F)F)C1
InChIKey: FCJUSUXTROKDKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 554.58, ALogP 3.79, HBA 9, HBD 1, PSA 106.81, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C)c(S(N)(=O)=O)c2)no1
InChIKey: AWVYVIXIVZZHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 390.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 295.32, ALogP 1.26, HBA 5, HBD 2, PSA 115.29, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2N)C1
InChIKey: NNMJIWBXCQUDSG-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 479.54, ALogP 2.52, HBA 7, HBD 3, PSA 139.52, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2cc(OC)cc(OC)c2)cn1
InChIKey: TWTPRQANGWFYAF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.89, ALogP 4.59, HBA 7, HBD 2, PSA 94.6, QED 0.47
Compound (SMILES): Cn1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
InChIKey: LUILGIUVLRKZHB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.46, ALogP 4.15, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2cc(Cl)ccc21
InChIKey: SMUFAVRUIRRBBA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human full length GST-tagged CDC25C expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 310.69, ALogP 3.53, HBA 4, HBD 0, PSA 64.35, QED 0.47
Compound (SMILES): Oc1ccc(-c2nc(C3CCNCC3)no2)cc1
InChIKey: IXNREGOSPJHMLR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 245.28, ALogP 1.91, HBA 5, HBD 2, PSA 71.18, QED 0.85
Compound (SMILES): O=C(NC[C@H]1OC[C@@](O)(CNC(=O)C2CCCCC2)[C@@H]1O)c1ccccc1Cl
InChIKey: AXENRJZXYPDOEF-HLIPFELVSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity cotreated with vancomycin for 24 hrs
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 410.9, ALogP 1.26, HBA 5, HBD 4, PSA 107.89, QED 0.56
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(cc2NC(=O)COCc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H](CCC(=O)N2CCC(F)CC2)NC3=O)c1
InChIKey: WQSZXQCNJGOWQU-HHHXNRCGSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 699.7, ALogP 5.51, HBA 7, HBD 3, PSA 129.31, QED 0.23
Compound (SMILES): O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(Br)c2)[C@H](OC(=O)c2cc(O)c(O)c(Br)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1
InChIKey: MUCVUTWNQYOESG-CSNGIGJRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1010.14
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CPZCKVXGPOOWOC-NCZCZPGPSA-N
Target: Integrin alpha-V/beta-3/alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at integrin alphaVbeta3alphaVbeta5 (unknown origin) expressed in SKOV3 cells assessed as reduction in cell adhesion to fibrinogen after 2 hrs by MTT assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1325.36
Compound (SMILES): O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2cccnc2)c1
InChIKey: PSWMJOPGLAUUCC-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4G-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A1 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.49, ALogP 4.42, HBA 5, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): O=C(O)Cc1ccccc1O[C@H]1CN[C@H](C(=O)O)C1
InChIKey: LPGJYTIZCNSNPB-ZJUUUORDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 265.26, ALogP 0.51, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3ccc(C)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: UJAKKYBQOYTIBV-MHZLTWQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 568.73, ALogP 4.55, HBA 7, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: TR-FRET (human RIPK1)
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)c1
InChIKey: MPIMPKUIJBYSNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 352.82, ALogP 5.66, HBA 2, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccc(F)c(C(F)(F)F)c3)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: IUAGJMRJGAELTQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 29.65 nM (pChEMBL 7.53000020980835)
Descriptors: MW 514.88, ALogP 7.72, HBA 2, HBD 1, PSA 37.91, QED 0.21
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: PAECAVHKWAMWMA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.3, ALogP 4.26, HBA 3, HBD 1, PSA 56.13, QED 0.85
Compound (SMILES): NP(=O)(OCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)N(CCCl)CCCl
InChIKey: NSRXPGZCZVRKGV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 550.79, ALogP 5.8, HBA 6, HBD 2, PSA 102.6, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIKey: JVTAGZMZWCGBKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 360.22, ALogP 3.28, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): O=C(Nc1cc([123I])cc(NC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O
InChIKey: BTOXGIYRUMZGEV-PIRNEEEYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human U2OS cell lysate measured after 24 hrs by TRAP assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 506.25, ALogP 3.62, HBA 6, HBD 6, PSA 139.12, QED 0.24
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(C(=O)N(C)C)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: UEGUSCZBRJCYEP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.48, ALogP 1.1, HBA 6, HBD 2, PSA 113.5, QED 0.52
Compound (SMILES): C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1
InChIKey: RTGFZUPLFGBDKE-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.9, ALogP 3.06, HBA 6, HBD 3, PSA 98.83, QED 0.61
Compound (SMILES): COc1cnc2cccc(CCNC(=O)C3CC3)c2c1
InChIKey: SVVIUKGZHKDJGQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 270.33, ALogP 2.31, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4cccnc4)cc3)c(N)c2c1C
InChIKey: ZITQIRVMKWVRQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 389.48, ALogP 3.88, HBA 6, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: MJFMMWISMNQZBL-VGSWGCGISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 407.51, ALogP 3.96, HBA 4, HBD 2, PSA 82, QED 0.39
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIKey: PPDLHURHMUIAKP-AWEZNQCLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 366.24, ALogP 5.23, HBA 3, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC)c(OC3CCCC3)c2)c(C(F)(F)F)c1
InChIKey: QJPPBYQOQPEDEN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 423.43, ALogP 4.97, HBA 4, HBD 1, PSA 56.79, QED 0.68
Compound (SMILES): COCCCN1CCN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: NFFNAOWXUUPZCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 666.83, ALogP 3.82, HBA 11, HBD 2, PSA 120.99, QED 0.24
Compound (SMILES): Cn1c2ccc(N)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: LLYGNMKKAWAMPI-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.59, ALogP 4, HBA 7, HBD 2, PSA 94.94, QED 0.27
Compound (SMILES): CNCc1cc(Cl)cc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: ABERJDKOXKCQKV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of 10 uM H4B by hemoglobin capture assay
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 327.81, ALogP 3.77, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3sccc23)CC1
InChIKey: NTJIMVUPPZXSIW-XYPYZODXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 276.41, ALogP 2.98, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3ccccc3)n2)CC1
InChIKey: MEQIQKSLCCPRLP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cell membranes co-expressed with G protein Gai2 and Gb1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 284.37, ALogP 0.8, HBA 6, HBD 1, PSA 71.17, QED 0.9
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12
InChIKey: QCZKQVLRNYXMRQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 612.74, ALogP 7.79, HBA 4, HBD 1, PSA 48.47, QED 0.23
Compound (SMILES): CCc1ccc(C(=O)NCC2NCCc3ccccc32)cc1
InChIKey: NWMKHRAVUSQKEV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from recombinant human MOR expressed in HEK cell membranes incubated for 60 mins
Measurement: Ki = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 294.4, ALogP 2.87, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIKey: FVWAAOMTWGZPCD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 345.19, ALogP 4.44, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1cc(OCCCn2ccc3cc(OCc4cccc(C(=O)O)c4)ccc32)cc(C)c1Cl
InChIKey: XQBCHYWCZPYLGN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Bcl-2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 463.96, ALogP 6.66, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): Cc1ccc([C@@H]2CN(C(=O)C3CCNCC3)C[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: QRQJMNRFKNEAHL-GOTSBHOMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3(1-21)K4(Me1) biotin peptide as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 373.5, ALogP 3.58, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(C(F)(F)F)ccc5o4)C[C@@H]3C2)c1
InChIKey: CHVKGZKBAFETMZ-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 482.47, ALogP 3.94, HBA 7, HBD 0, PSA 80.29, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)cc(C(C)(C)C)c1
InChIKey: DUPITFFKOWXUEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R/T790M double mutant (696 to 1022 residues) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 581.72, ALogP 5.02, HBA 9, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): COc1cccc(C[C@H]2C[C@H]3Cc4c(cccc4OC)C[C@@H]3N(C)C2)c1
InChIKey: QZUPQRHYHMMHGC-JLMWRMLUSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to his tagged EED (1 to 441 residues) (unknown origin) incubated for 20 mins in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by alphascreen competitive binding assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.49, ALogP 3.98, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1ccncc1CCCNCc1ccc2ccc(N)nc2c1
InChIKey: IQPCOMIHSUSLGC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.41, ALogP 2.94, HBA 5, HBD 2, PSA 73.06, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2[C@H]2CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NC2=O
InChIKey: CFQRWRHLWMZZET-MVXRHJEXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as increase in cAMP production incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 3928.57
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)SCc1ccccc1
InChIKey: HCTXPMQHLDXHOT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 622.6, ALogP 6.79, HBA 4, HBD 1, PSA 100.48, QED 0.19
Compound (SMILES): Fc1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: JVAHHFVXFCPCDS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 316.34, ALogP 4.57, HBA 4, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3cccc(F)c3)c2C(=O)O)CO1
InChIKey: YKMWHSDLZJELIS-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 408.48, ALogP 3.56, HBA 5, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1cccc(Oc2ccccc2)c1
InChIKey: PSWWIJPJQUAYCG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 3837 nM (pChEMBL 5.420000076293945)
Descriptors: MW 362.43, ALogP 5.38, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccs3)sc12
InChIKey: HUOVTXKPBCLDHL-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.49, ALogP 3.29, HBA 6, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): COCCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1
InChIKey: ANTBATCPNMRMEF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 38.24 nM (pChEMBL 7.420000076293945)
Descriptors: MW 456.63, ALogP 5.2, HBA 3, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: KVBAILAFZUUJRE-FVMQRRFMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1051.35
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNC1CCCCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: AEOPBRLVLXDVLL-IZLXSDGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 446.68, ALogP 5.18, HBA 4, HBD 2, PSA 40.19, QED 0.52
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
InChIKey: DEBPGKZMTCFBAK-RDJZCZTQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 393.41, ALogP 5.33, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): N#Cc1ccc(N(CC(=O)N2CCC(N)CC2)Cc2ccc(C#N)c(F)c2)cc1
InChIKey: ILGMRGFVLJWRGJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 391.45, ALogP 2.53, HBA 5, HBD 1, PSA 97.15, QED 0.84
Compound (SMILES): Nc1nccn2c([C@H]3C[C@@H]4[C@H](C3)[C@H]4C(=O)O)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: PFRYIVNBCKSYRD-SXMBBGKPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.49, ALogP 4.47, HBA 7, HBD 3, PSA 135.5, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NCZUNXHRYUFEDB-GIKPZKJHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1008.19
Compound (SMILES): Nc1nccn2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nc2[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: YZLMBXMJXHFDPM-JCNLHEQBSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 524.5, ALogP 5, HBA 7, HBD 3, PSA 135.5, QED 0.33
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nn(C)c(=O)c2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: HIEJKXMLHXPHRC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 540.96, ALogP 4.86, HBA 8, HBD 1, PSA 116.32, QED 0.33
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: FSGMWEDHXAJYNT-BHGWPJFGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue indicator based assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 504.42, ALogP 6.09, HBA 8, HBD 2, PSA 92.41, QED 0.17
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(C(C)C)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PLCVQFDHZUZAMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 522.07, ALogP 5.39, HBA 3, HBD 1, PSA 100.48, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCCCC2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PWBUWXSVLHPZBS-DPPJFQNRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1006.22
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: JLDCFMMLFCEFCP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.98, ALogP 5.95, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCCCCC(=O)NO)CC(=O)NC2CCCCC2)c1
InChIKey: FMAYUVHWYXXHME-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC3/NcoR2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 417.55, ALogP 3.26, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: HIAWQXGXORBVKB-SILNSSARSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 377.85, ALogP 2, HBA 4, HBD 1, PSA 92.83, QED 0.88
Compound (SMILES): CCOc1ccc(Nc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN2CCCCC2)cc1
InChIKey: BXDKCSAOAUKDQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 463.63, ALogP 5.15, HBA 6, HBD 1, PSA 62.63, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c2ccccc2)cc1
InChIKey: UBKCMPKCMMEDIG-NRFANRHFSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 424.48, ALogP 2.53, HBA 5, HBD 3, PSA 120.93, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)OCCCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: GUVJIEJANBGXEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 516.49, ALogP 3.91, HBA 5, HBD 2, PSA 101.73, QED 0.29
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1
InChIKey: SZFUWLHTOXSEDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.99, ALogP 4.81, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: ZDVZEEBBIZFFGQ-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in HEK cells assessed as inhibition of forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: EC50 = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 304.3, ALogP -0.08, HBA 4, HBD 4, PSA 129.72, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: YLONTTYHYCKRHF-FKRLEHQTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1182.4
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cn4c5c(cccc35)CCC4)ncn2)c(OC)cc1N(C)CCN(C)C
InChIKey: FYFGRFZDRZIZHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 525.66, ALogP 4.92, HBA 8, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): CCC(C)(C)NCC(O)c1cc(OC(=O)N(C)C)cc(OC(=O)N(C)C)c1.Cl
InChIKey: JOIFZCSCZYFMFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 125.67 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.47, ALogP 2.62, HBA 6, HBD 2, PSA 91.34, QED 0.75
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: YHIGPAIFBVOPKV-DHZHZOJOSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 640.57, ALogP 5.6, HBA 8, HBD 1, PSA 103.37, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2c(c1)CCCN2
InChIKey: LLTXIVYBCVSFHB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of bisamide probe binding to GSK3-beta in human SKOV3 cells by SILAC-based quantitative mass spectrometry pull down assay
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 4.63, HBA 5, HBD 3, PSA 88.69, QED 0.55
Compound (SMILES): CNCc1cc(C#N)cc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: KPIIQHAWMJLTET-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of 10 uM H4B by hemoglobin capture assay
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.38, ALogP 2.99, HBA 5, HBD 2, PSA 83.96, QED 0.76
Compound (SMILES): N#Cc1c(Cl)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1)C1CC1
InChIKey: BOWUSYAEJXVADO-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 468.31, ALogP 3.22, HBA 9, HBD 3, PSA 151.19, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)cc1)NO
InChIKey: LXCLGXFJSUMMJY-ZRDIBKRKSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using biotinylated substrate after 1 hr by UV/Vis spectrophotometric analysis
Measurement: IC50 = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.5, ALogP 3.14, HBA 5, HBD 4, PSA 124.18, QED 0.17
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: SMADMNDZGGGIER-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 1 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 418.45, ALogP 5.44, HBA 4, HBD 3, PSA 113.37, QED 0.35
Compound (SMILES): CC(C)=CCC/C(C)=C\CCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: CCBVEPMIHPMOLM-PLRJFHNKSA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) using GPP as substrate pretreated for 10 mins followed by substrate addition after 30 mins in presence of [14C]-IPP by liquid scintillation counting method
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.24
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(Cn3cccc3)[nH]c(=O)c2s1
InChIKey: GSCMHCRMTMCNFO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using Biotin-STK2 as substrate pretreated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 311.37, ALogP 2.53, HBA 5, HBD 2, PSA 79.36, QED 0.61
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1Cc1ccccc1
InChIKey: ORSLKVIRGRVLGJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.42, ALogP 2.18, HBA 9, HBD 1, PSA 113.22, QED 0.51
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1)c(C)cc(=O)n2C
InChIKey: OHKRNOLZIOHQBM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2-BRD1 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 383.43, ALogP 2.53, HBA 6, HBD 1, PSA 101.19, QED 0.75
Compound (SMILES): CC1Cc2ccc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)cc2CN1c1cncnc1
InChIKey: GCCXSOBNEILODC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.45, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): COc1ccc2c(c1)/C(=N/CCc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: DRNCSPJAWMPTLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 359.41, ALogP 1.33, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NC4CCCCC4)cc3)c12
InChIKey: YUPBHYDNMOPCTJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.44, ALogP 4.39, HBA 3, HBD 3, PSA 82.7, QED 0.66