lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: JFJWWAJBGKFRNF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.44, ALogP 3.28, HBA 6, HBD 1, PSA 83.88, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nc(-c4ccccc4)no3)n2)cc1
InChIKey: QEPMOQYFJVKPCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HCT116 cells assessed as reduction in histone H2AX phosphorylation by Hoechst staining-based immunofluorescence microscopic analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 421.48, ALogP 3.62, HBA 8, HBD 1, PSA 124.86, QED 0.52
Compound (SMILES): Cc1cc(-c2cccnc2)ccc1C(N)=O
InChIKey: XTUIUZURRUBTQT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 212.25, ALogP 2.16, HBA 2, HBD 1, PSA 55.98, QED 0.83
Compound (SMILES): O=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#Cc1ccccc1
InChIKey: JMEPDOCHFSIAAG-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.46, ALogP 3.63, HBA 5, HBD 2, PSA 80.04, QED 0.3
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1cc[nH]c1-c1ccccc1
InChIKey: QXKMGTXPSSZLQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Positive allosteric modulatory activity at mouse CB1R expressed in CHO-K1 cells assessed as CP55940-induced beta-arrestin2 recruitment by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 4.09, HBA 2, HBD 1, PSA 58.93, QED 0.57
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N(CC(=O)O)CC(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: XAAWCFKTKXQICU-IFMALSPDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 632.67, ALogP 2.58, HBA 9, HBD 5, PSA 216.02, QED 0.05
Compound (SMILES): CC(C)c1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1.Cl
InChIKey: JYNIPVWGAYQBKS-FYZYNONXSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth measured after 24 hrs
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 473.5, ALogP 5.49, HBA 5, HBD 2, PSA 101.26, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(OCCCCCC(=O)NO)c3ncnc(C)c3c2)cn1
InChIKey: BXRJVJRIKLUTJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 396.45, ALogP 3.45, HBA 7, HBD 2, PSA 106.46, QED 0.32
Compound (SMILES): C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)O
InChIKey: YBTAYKPEYLOHDQ-OKUILHSMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by luciferase reporter gene assay relative to rosiglitazone
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 358.48, ALogP 5.32, HBA 3, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): OCC1CC=C(c2ccc(O)cc2)CC1
InChIKey: MYAIQRNKPPZSBG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) after 22 hrs by cell-based luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 204.27, ALogP 2.57, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Cc1c(C(=O)N(CC2COc3ccccc3O2)C(C)C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: UGLUQATVVPXELR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 449.51, ALogP 2.44, HBA 7, HBD 1, PSA 102.34, QED 0.64
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4c(c3)OCCO4)ccc21.O=C(O)C(F)(F)F
InChIKey: GRUJUBIBVYPOPR-MFHXMFJOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 529.64, ALogP 3.85, HBA 6, HBD 3, PSA 114.12, QED 0.45
Compound (SMILES): N#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NCC12CC3CC(C1)C(NC[C@H]1CC[C@H](O)CC1)C(C3)C2
InChIKey: PFXZPRPRJUKPGZ-DIRSZTFJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells assessed as reduction in IL2 production after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 568.69, ALogP 5.73, HBA 7, HBD 4, PSA 105.89, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: GZXKPIIZSIIQAU-RRRCILPDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1679.91
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccc3nsnc3c2)n1
InChIKey: QFHQZWHRCVUVAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 442.57, ALogP 5.36, HBA 7, HBD 1, PSA 68.52, QED 0.37
Compound (SMILES): COc1cccc(OCCN2CCN(C(=O)c3cc4cnccc4[nH]3)CC2)c1
InChIKey: MTISMBMXUZQJJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 380.45, ALogP 2.41, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(-n2cnnn2)c1
InChIKey: OTYGARPZKRXITO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) after 1 hr FRET-based Z'-Lyte assay
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 305.3, ALogP 1.79, HBA 6, HBD 2, PSA 101.38, QED 0.6
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2Br)c1)c1cocn1
InChIKey: LNBNAKYSTOHIEF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Negative allosteric modulation of PAR1 in human EAhy926 cells assessed as reduction in TFLLRN-NH2-induced intracellular calcium mobilization incubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.21, ALogP 3.94, HBA 4, HBD 2, PSA 84.23, QED 0.71
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@H](CC(=O)O)C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: XMDFFLGMSCXCQA-DNVJHFABSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 632.67, ALogP 2.63, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)c1ccc2ccccc2c1
InChIKey: LMGGKAGUODAECN-DFBJGRDBSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 459.57, ALogP 4.09, HBA 3, HBD 2, PSA 61.44, QED 0.6
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)C2=O)cc1
InChIKey: PHKFYFXRXIFWGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.61, ALogP 2.88, HBA 5, HBD 2, PSA 115.89, QED 0.59
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CC(O)C2)c1-c1ccccn1
InChIKey: CIUXUEVOCKPVOY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 484.5, ALogP 2.67, HBA 9, HBD 3, PSA 153.94, QED 0.39
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CNC(=O)[C@@H](N)CCCNC(=N)N)c4ccccc43)CC2)CC1
InChIKey: WLQVWCBBPYAMOQ-SYVJQLTCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 509.74, ALogP 3.7, HBA 5, HBD 5, PSA 125.19, QED 0.19
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n(C)c2c1
InChIKey: CERQVWGEECIUAY-GFCCVEGCSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 250 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 370.84, ALogP 4.33, HBA 3, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): Cn1nc(S(=O)(=O)[N-][N+](=O)[O-])sc1=N.[Ag+]
InChIKey: MILNOBHZQYKDKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 238.23, ALogP -0.78, HBA 8, HBD 1, PSA 133.05, QED 0.54
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc3cnn(C)c3c2)o1
InChIKey: CGBVFJHQHOTGBW-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.52, ALogP 2.68, HBA 7, HBD 3, PSA 129.7, QED 0.13
Compound (SMILES): CCCCCc1cc2c(c(O)c1C(=O)O)C=CC(C)(CCC=C(C)C)O2
InChIKey: HRHJHXJQMNWQTF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-Diprenorphine from human recombinant MOP receptor expressed in CHO-K1 cells incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 358.48, ALogP 5.73, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4cc(OS(=O)(=O)c5cccc6cnccc56)ccc4[nH]3)CC2)cc1
InChIKey: LTENGWVQTRLEGO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 590.68, ALogP 4.3, HBA 8, HBD 1, PSA 139.39, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)ccc2F)c1
InChIKey: FVDPWMKEFVTWGQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to wild-type human partial length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 492.53, ALogP 6.23, HBA 6, HBD 3, PSA 101.58, QED 0.28
Compound (SMILES): Nc1cc(SCc2nn(-c3ccccc3)nc2C(F)F)c2nn[nH]c2n1
InChIKey: MURSOJYDHBVUKN-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Chlorination (APF) Assay : MPO chlorination activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Aminophenyl fluorescein (APF, Invitrogen catalog #A36003). APF is cleaved by (OCl) to yield the fluorescent compound fluorescein. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 120 mM NaCl to 100 nL inhibitor in 100% DMSO in a 384 well, non-binding surface clear bottom plate (CORNING® #3655). Enzyme, inhibitor, and chloride were preincubated for ten minutes at rt.After the ten minute preincubation, 25 μL of an APF mixture containing 10 mM APF, 120 mM NaCl and 10 μM H2O2 was added to the plate using the internal dispensing system of a Hammatsu FDSS 6000. Kinetic determinations were carried out immediately on the FDSS 6000 (3 minute kinetic read, 1 read every second, ex: 485 nm, em: 535 nm). IC50 values for inhibitors were calculated by taking the slope of the linear portion of the kinetic measurement (20 seconds to 80-120 secs).IC50 values were calculated by determining the slope of the linear portion of the kinetic trace (180-540 secs), and using that calculated slope to determine % inhibition occurring at each concentration of inhibitor using the following equation:Y = A + B - A 1 + ( C / x ) Dwhere A=minimal Y value (activity level of inhibited sample), B=maximal Y value (activity level of uninhibited sample), C=Log IC50, D=Hill Slope, x=concentration of inhibitor.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.38, ALogP 2.75, HBA 8, HBD 2, PSA 111.19, QED 0.52
Compound (SMILES): O=c1/c(=C\c2ccccc2)sc2n1CN(c1ccccc1)CN=2
InChIKey: NHBNLSULIWRYBK-LFIBNONCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 619.44 nM (pChEMBL 6.210000038146973)
Descriptors: MW 321.41, ALogP 1.79, HBA 5, HBD 0, PSA 37.6, QED 0.72
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cncnc3)c(O)cc2Br)C1=O
InChIKey: FNFXJIIOHZSPMF-BNNQUZSASA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 422.26, ALogP 3.19, HBA 7, HBD 1, PSA 92.62, QED 0.76
Compound (SMILES): O=C(C1CCN(c2ccccc2)CC1)N1N=CC[C@H]1c1ccccc1
InChIKey: REVOJJXKVWMXFV-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.44, ALogP 3.86, HBA 3, HBD 0, PSA 35.91, QED 0.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: NFFMDVVQZBWALM-VBCQOBMJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1773.08
Compound (SMILES): N#CN1CC[C@@H](N2Cc3cccc(N4CCOCC4)c3NS2(=O)=O)C1
InChIKey: DJMZCXINMVMFOD-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.44, ALogP 0.55, HBA 6, HBD 1, PSA 88.91, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: BLUNEUACTCCZOM-DZPVECBWSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 4479.35
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: YZNSOYQIVZZLRQ-DRUCLEGJSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 residues) expressed in Escherichia coli M15 pREP4 using Z-Lue-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 3523 nM (pChEMBL 5.449999809265137)
Descriptors: MW 781.01, ALogP 5.2, HBA 7, HBD 4, PSA 152.94, QED 0.13
Compound (SMILES): CNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: XJXPKTHMXWGQPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 525.54, ALogP 3.8, HBA 8, HBD 3, PSA 114.96, QED 0.33
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCC(=O)NCCNC(=O)CCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: DVVZHJCUNXOYDW-KYJUHHDHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in HEK293 cell assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 15 mins
Measurement: IC50 = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 614.83, ALogP 2.74, HBA 8, HBD 6, PSA 141.18, QED 0.11
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCNCC3)nc2)cc2c1cnn2C(C)C
InChIKey: WQFSSFZRPZQMEO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 methyltransferase activity (unknown origin) in PRC2 complex using 3H-SAM as substrate by Scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 527.67, ALogP 3.97, HBA 7, HBD 3, PSA 107.94, QED 0.32
Compound (SMILES): C#CCSc1nc(Sc2nccn2C)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: JVFMCTALUZQYMO-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 453.55, ALogP 3.65, HBA 10, HBD 0, PSA 95.08, QED 0.22
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCC1
InChIKey: MTNKITWGIJLVJD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 268.36, ALogP 3.39, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): CCN1CCN(c2ccc(C3CC(c4ccc(OC)c(OC)c4)=NN3C(C)=O)cc2)CC1
InChIKey: XMSNTYCPGOOWCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 436.56, ALogP 3.54, HBA 6, HBD 0, PSA 57.61, QED 0.69
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: FFFOZOQSDJISHN-TZMCWYRMSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 368.44, ALogP 1.11, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3ccc(F)cc3)CC2)CC1)c1cc(C2CC2)on1
InChIKey: GMVAJNAYGZJRNX-XYWHTSSQSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 518.66, ALogP 3.56, HBA 6, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DEKXZRDBBZCZDS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.48, ALogP -0.92, HBA 8, HBD 1, PSA 128.91, QED 0.57
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC3=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BPKIMPVREBSLAJ-QTBYCLKRSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx in the presence of 10 uM nifedipine
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2639.19
Compound (SMILES): Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
InChIKey: OURRXQUGYQRVML-AREMUKBSSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.54, ALogP 4.89, HBA 5, HBD 2, PSA 94.31, QED 0.39
Compound (SMILES): CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12
InChIKey: HTCJUBZBSJQWBW-CQSZACIVSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.35, ALogP 2.1, HBA 6, HBD 3, PSA 96.95, QED 0.75
Compound (SMILES): COc1cccc2c1CCOC2C1=NCCN1
InChIKey: GHIKYGQWBRHEGU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to human alpha2B-adrenoceptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 232.28, ALogP 1.31, HBA 4, HBD 1, PSA 42.85, QED 0.84
Compound (SMILES): N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1
InChIKey: NLFLXLJXEIUQDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by flow cytometry analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.54, ALogP 2.55, HBA 9, HBD 3, PSA 134.06, QED 0.52
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O
InChIKey: JBHPLHATEXGMQR-LFWIOBPJSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 1042.15
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChIKey: AHJUHHDDCJQACA-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of benzmarone-stimulated MRP3 ATPase activity (unknown origin) in presence of GSH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 688.74, ALogP 5.32, HBA 12, HBD 1, PSA 143.07, QED 0.19
Compound (SMILES): C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: PEMUGDMSUDYLHU-ZEQRLZLVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation incubated for 24 hrs by in-cell western method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.13, ALogP 4.73, HBA 8, HBD 0, PSA 88.83, QED 0.36
Compound (SMILES): CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(N)n1
InChIKey: RGFBRLNVZCCMSV-BIRGHMBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 604.72, ALogP -0.04, HBA 14, HBD 2, PSA 179.7, QED 0.14
Compound (SMILES): CCc1[nH]nc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)c1C
InChIKey: XHHXGKRFUPEPFM-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Human DAT assay: Binding to dopamine transporter (DAT) in vitro. Human embryonic kidney (HEK) 293 cells (Invitrogen, Zug, Switzerland) stably transfected with human DAT were cultured. The cells were collected and washed three times with phosphate-buffered saline (PBS). The pellets were frozen at −80° C. The pellets were then resuspended in 400 ml of 20 mM HEPES-NaOH, pH 7.4, that contained 10 mM EDTA at 4° C. After homogenization with a Polytron (Kinematica, Lucerne,Switzerland) at 10000 rotations per minute (rpm) for 15 s, the homogenates were centrifuged at 48000×g for 30 min at 4° C. Aliquots of the membrane stocks were frozen at −80° C. All assays were performed at least three times. The test compounds were diluted in 20 ml of binding buffer (252 mM NaCl, 5.4 mM KCl, 20 mM Na2HPO4, 3.52 mM KH2PO4, pH 7.4) and 10 point dilution curves were made and transferred to 96-well white polystyrene assay plates (Sigma-Aldrich, Buchs, Switzerland). [3H]-WIN35,428 (86 Ci /mmol; Perkin-Elmer) was the radioligand for the DAT assay and had a Kd of 12 nM. Fifty microliters of [3H]-WIN35,428 (40 nM concentration) was added to each well of the hDAT assay plates, targeting a final [3H]-WIN35428 concentration of 10 nM. Twenty microliters of binding buffer alone in the assay plate defined the total binding, whereas binding in the presence of 10 μM indatraline defined nonspecific binding. Frozen DAT membrane stocks were thawed and resuspended to a concentration of approximately 0.04 mg protein/ml binding buffer (1:1 diluted in H2O) using a polytron tissue homogenizer. The membrane homogenates (40 μg/ml) were then lightly mixed for 5-30 min with polyvinyl toluene (PCT) wheat germ agglutinin-coated scintillation proximity assay (WGASPA; Amersham Biosciences) beads at 7.7 mg beads/ml homogenate. One hundred thirty microliters of the membrane/bead mixture were added to each well of the assay plate that contained radioligand and test compounds (final volume in each well, 200 μl) to start the assay, which was incubated for approximately 2 h at room temperature with agitation. The assay plates were then counted in the PVT SPA counting mode of a Packard Topcount. Fifty microliters of the [3H]-WIN35428 stocks were counted in 5 ml of ReadySafe scintillation cocktail (Beckman Industries) on a Packard 1900CA liquid scintillation counter to determine the total counts added to the respective assays. Non-linear regression was used to fit the data to sigmoid curves and determine IC50 values for binding and uptake. Ki values for binding and uptake were calculated using the following Cheng-Prusoff equation: Ki=IC50/(1+[S]/Km).
Measurement: Ki = 27530 nM (pChEMBL 4.559999942779541)
Descriptors: MW 314.39, ALogP 2.19, HBA 4, HBD 3, PSA 79.04, QED 0.81
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: JSBKGJUYSLVFPF-WJQUPPJOSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by HTRF analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 488.03, ALogP 4.49, HBA 5, HBD 2, PSA 83.66, QED 0.65
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O
InChIKey: CMVHFGNTABZQJU-HCXYKTFWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP-1 cells assessed as reduction in CCL2-induced chemotaxis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 484.65, ALogP 2.25, HBA 8, HBD 3, PSA 116.55, QED 0.6
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(NC)cc1OC
InChIKey: NXKXZXNNWRYXRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding of Compound 102 to Dopamine D2 Receptors (Membrane Preparation): The ability of Compound 102 to bind the dopamine D2 receptor in a membrane preparation was examined. Medium was removed from dopamine D2 receptor cells and washed with PBS. A lysis buffer (250 mM sucrose, 1 nM EDTA, 10 mM Tris HCl buffered at pH 7.2 plus protease inhibitors) was added and cells scrapped using a plate scrapper. Cells were homogenized with 20 manual up and down strokes in a glass homogenizer. Intact cells, nuclei, and cell debris were removed by centrifugation of the homogenate at 500× g for 10 minutes at 4° C., the supernatant was removed, and the pellet resuspended in assay buffer. Membrane preparations were incubated with 3H spiperone until equilibration. Separation of bound from free radioligand was carried out using a Packard Filtermate Harvester and glass filter plates. Radioactivity was measured using a Packard Topcount. To 20 μL of D2 membranes were mixed 20 μL of 3H spiperone and 10 μL test compound or reference ligand in binding buffer in a nonbinding 96 well plate, and incubated for <120 minutes. Prior to filtration, a 96 well harvest filter plate was coated with 0.33% polyethyleneimine for 30 minutes and then washed with assay buffer. The binding reaction was transferred to the filter plate and washed three times with wash buffer, dried, scintillant added, and radioactivity counted on a Topcount NXT.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 383.51, ALogP 1.74, HBA 6, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): CN1CC[C@H](c2c(OP(=O)(O)O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: YRNFLVUMZIRYKY-BLLLJJGKSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.83, ALogP 3.07, HBA 7, HBD 4, PSA 140.67, QED 0.41
Compound (SMILES): COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F
InChIKey: VDZZYOJYLLNBTD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) by mobility assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 407.38, ALogP 2.28, HBA 9, HBD 2, PSA 103.55, QED 0.56
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21
InChIKey: VQSZIPCGAGVRRP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) assessed as ATM-dependent phosphorylation using GST-p53 ser15 as substrate
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 477.58, ALogP 4.93, HBA 7, HBD 0, PSA 65.18, QED 0.35
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1
InChIKey: PNPFMWIDAKQFPY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 435.53, ALogP 4.67, HBA 8, HBD 2, PSA 94.32, QED 0.56
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1[C@H]1CC[C@H](O)CC1
InChIKey: WSMXAUJFLWRPNT-DIVCQZSQSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha2C receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.61, ALogP 6.18, HBA 5, HBD 2, PSA 66.83, QED 0.32
Compound (SMILES): CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O
InChIKey: BRYXUCLEHAUSDY-WEWMWRJBSA-N
Target: Human immunodeficiency virus type 1 Gag protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77YG1
Assay: Binding affinity to HIV1 Gag assessed as dissociation constant
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 968.3, ALogP 7.66, HBA 10, HBD 2, PSA 157.94, QED 0.1
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F
InChIKey: OYFMQDVLFYKOPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human CHEP cells assessed as inhibition of EPO-induced cell survival preincubated for 1 hr followed by EPO addition and measured after 48 hrs by CellTiter-Glo luminescent assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 395.39, ALogP 4.16, HBA 7, HBD 3, PSA 105.07, QED 0.47
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1
InChIKey: NCWQLHHDGDXIJN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 315.74, ALogP 3.28, HBA 5, HBD 1, PSA 77.58, QED 0.73
Compound (SMILES): C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1
InChIKey: AZXOTZCWQDJCLY-SJCJKPOMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of Oxytocin at 1 µM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_260900)
Measurement: Ki = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 543.33, ALogP 3.62, HBA 9, HBD 2, PSA 110.99, QED 0.37
Compound (SMILES): O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21
InChIKey: VOFLAIHEELWYGO-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in Xenopus laevis oocytes assessed as inhibition of [14C]uric acid uptake measured after 60 mins by liquid scintillation counter method
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 358.2, ALogP 3.09, HBA 4, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIKey: RENRQMCACQEWFC-UGKGYDQZSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B by TR-FRET based competition binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.53, ALogP 4.93, HBA 4, HBD 2, PSA 74.79, QED 0.56
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12.Cl.O.O
InChIKey: CMDJNMACGABCKQ-XVSRHIFFSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 21.36 nM (pChEMBL 7.670000076293945)
Descriptors: MW 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): CC(=O)NCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1
InChIKey: GSZBXTMSGAKBLK-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 402.52, ALogP 0.95, HBA 7, HBD 2, PSA 123.4, QED 0.71
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: JKAMSUWXIOJFTB-QHCPKHFHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 455.61, ALogP 4.47, HBA 4, HBD 4, PSA 95.83, QED 0.28
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: MDOFTMQSKDNTLV-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 311.38, ALogP 1.83, HBA 6, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): Cc1ccccc1-c1cc(S(=O)(=O)c2ccc(CN)s2)ccc1S(C)(=O)=O
InChIKey: KTVXXXVAXYUXCB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Monoamine oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat No. V1402, MAO-A Enzyme: Promega, Cat No. V1452.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): CCNC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1
InChIKey: OCOSLHRUVVQGLP-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 514.7, ALogP 1.55, HBA 8, HBD 2, PSA 129.88, QED 0.55
Compound (SMILES): Cc1ccc2c(N)c(C(=O)N[C@H]3C[C@@H](c4ccc(N5CCNCC5)cc4)C3)sc2n1
InChIKey: ABANHLYJTRRSJI-CALCHBBNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.57, ALogP 3.27, HBA 6, HBD 3, PSA 83.28, QED 0.6