lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: BDVMCGLRNXREBS-ZRSANWLQSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 9.664 nM (pChEMBL 8.020000457763672)
Descriptors: MW 4155.87
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(N3CCOCC3)cc21
InChIKey: CLYLOFYPUGPSDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Biochemical Assay: The binding of compounds to ASK1 were determined using DiscoverX's proprietary technology. KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site directed ligand. The assay is performed by combining three components: DNA-tagged ASK1 kinase; immobilized ligand; and a test compound. The ability of the test compound to compete with the immobilized ligand is measured via quantitative PCR of the DNA tag. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for ASK1 kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding. Binding reactions were assembled by combining DNA-tagged ASK1 kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO. The compounds were then diluted directly into the assays such that the final concentration of DMSO was 0.9%. All reactions were performed in polypropylene 384-well plate. Each fraction had a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.504 non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR. Most Kds were determined using a compound top concentration=30,000 nM. If the initial Kd determined was <0.5 nM (the lowest concentration tested), the measurement was repeated with a serial dilution starting at a lower top concentration.
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 420.47, ALogP 2.6, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O
InChIKey: KMYJUKQUMDPSJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membrane by liquid scintillation counting method
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.26, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN)c4ccccc43)CC2)CC1
InChIKey: IPYIZXVSNKMLOX-PUZFROQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in CHO cell membrane incubated for 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 353.55, ALogP 4.95, HBA 3, HBD 1, PSA 34.19, QED 0.84
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1
InChIKey: MDGIEDNDSFMSLP-UHFFFAOYSA-N
Target: G-protein coupled receptor 68 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15743
Assay: Positive allosteric modulator activity at GPR68 expressed in human HEK293T cells assessed as proton-mediated calcium release at 10 uM incubated for 10 mins by Fluo-4 Direct calcium dye based FLIPR assay (Rvb = 6.78 +/- 0.02 No_unit)
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 307.36, ALogP 2.23, HBA 6, HBD 3, PSA 96.95, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: UHRZIVFNXTZUIQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 465.58, ALogP 4.88, HBA 6, HBD 4, PSA 126.21, QED 0.25
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: GMVIJCNJXXMNBV-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 414.87, ALogP 4.96, HBA 5, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): Cc1cccc2c1[nH]c1nc(N/N=C\c3c4ccccc4cc4ccccc34)nnc12
InChIKey: BDUKBHXDUOFMQX-WGARJPEWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.46, ALogP 5.57, HBA 5, HBD 2, PSA 78.85, QED 0.23
Compound (SMILES): C[C@@H](O[C@H]1CC[C@]2(CCC(F)(F)CO2)CC1)c1nc(-c2cc(F)c(CS(C)(=O)=O)c(F)c2)no1
InChIKey: XIBNSMMYNOUPLR-VWLHBSKXSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.52, ALogP 4.76, HBA 7, HBD 0, PSA 91.52, QED 0.52
Compound (SMILES): O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HRZDHPOVJRTXDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric agonist activity at human CB1R expressed in CHO-K1 cells assessed as increase in beta arrestin2 recruitment after 90 mins by pathhunter beta-arrestin assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 361.38, ALogP 4.78, HBA 3, HBD 1, PSA 71.82, QED 0.41
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of MOP (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): Nc1n[nH]c(N2CCC(N3C[C@H](O)C[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: QOFUCKFXNXPKSV-JKSUJKDBSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Human CHIT1 Activity Assay: An enzymatic assay with recombinant human CHIT1 was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). The assay was run in the 96-well plate format, each reaction in the total volume of 100 μL. 4-methylumbelliferyl β-D-N,N′,N″-triacetylchitotriose was used as a substrate for the enzyme. Upon hydrolysis by CHIT1, the substrate releases 4-methylumbelliferyl (4MU) that, when ionized in basic pH, emits fluorescence at 460 nm.Briefly, 40 μL of a substrate was added to each well, followed by 10 μL of compound dilution and 50 μL of CHIT1 recombinant enzyme solution. The reaction was carried out in citrate buffer, pH 5.2, in the dark, at 37° C. for 60 minutes with shaking. After that time the reaction was stopped by adding 195 μL of Stop Solution (pH 10.5) to each well. The fluorescence of the reaction product was measured in Perkin Elmer Envision fluorescent plate reader at an excitation wavelength of 355 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 376.89, ALogP 1.69, HBA 6, HBD 3, PSA 94.3, QED 0.75
Compound (SMILES): S=C1Sc2ccccc2C2=NCCN12
InChIKey: RBWKPQSLRCNQCK-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 220.32, ALogP 2.14, HBA 3, HBD 0, PSA 15.6, QED 0.62
Compound (SMILES): NC1=N[C@H](CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-GSVOUGTGSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
InChIKey: CZCQHLKWYANBTR-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged matriptase (G596 to V855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.25
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21
InChIKey: DNBUFJYOCPLTQY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.34, ALogP 3.87, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CCc1c(C)[nH]c2cc(-c3ccc(OC)cc3)nn2c1=O
InChIKey: KJLJNFZYLZYAQX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 2.57, HBA 4, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): COc1cc(Br)cc2[nH]c(I)c(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: NDWPRZFOCQREKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(N3CCOCC3)cc21
InChIKey: CLYLOFYPUGPSDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: TR-FRET Assay: Table 1: Briefly, 20 μL aliquots of a 1.5× stock of ASK1, STK Substrate 3 and Assay Buffer were distributed in the wells of a white 384 well Optiplate, prior to addition of 0.3 μL of a 100× compound stock in DMSO, or DMSO alone in Blank and 100% Activity Controls. After a 10 minute pre-incubation, ASK1 protein kinase activity was initiated by addition of 10 μL of 300 μM ATP. After 5 hours, the kinase activity was quenched by addition of 30 μL of CisBio Kit 62ST3PEJ components: 0.5 μM of Streptavidin XL665; and 100×STK Antibody-Eu Cryptate; in Detection Buffer containing sufficient EDTA to chelate Mg2+ in the assay buffer. The plates were read after 65 minutes in an Envision Plate reader, with the following components and settings: Top Mirror, Lance Delfia Dual (662); UV Ex Filter, 320 nm (111); Emission Filter for donor, 615 nm (203); Emission Filter for Acceptor; 665 nM (205); and 100 usec delay, with 665/615 ratio output.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 420.47, ALogP 2.6, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O
InChIKey: KMYJUKQUMDPSJU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane measured after 75 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.26, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN)c4ccccc43)CC2)CC1
InChIKey: IPYIZXVSNKMLOX-PUZFROQSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 353.55, ALogP 4.95, HBA 3, HBD 1, PSA 34.19, QED 0.84
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1
InChIKey: MDGIEDNDSFMSLP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against A2A adenosine receptor (unknown origin) transfected in human HEK293T cells assessed as inhibition constant incubated for 15 mins by luminescence counter analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 307.36, ALogP 2.23, HBA 6, HBD 3, PSA 96.95, QED 0.67
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: GMVIJCNJXXMNBV-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.87, ALogP 4.96, HBA 5, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): C[C@@H](O[C@H]1CC[C@]2(CCC(F)(F)CO2)CC1)c1nc(-c2cc(F)c(CS(C)(=O)=O)c(F)c2)no1
InChIKey: XIBNSMMYNOUPLR-VWLHBSKXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.52, ALogP 4.76, HBA 7, HBD 0, PSA 91.52, QED 0.52
Compound (SMILES): O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HRZDHPOVJRTXDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta arrestin2 recruitment after 90 mins in presence of 100 nM CP55940 by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.38, ALogP 4.78, HBA 3, HBD 1, PSA 71.82, QED 0.41
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of DOP (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): S=C1Sc2ccccc2C2=NCCN12
InChIKey: RBWKPQSLRCNQCK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length N-terminal His6/SUMO-tagged HDAC8 expressed in Escherichia coli BL21 DE3 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 220.32, ALogP 2.14, HBA 3, HBD 0, PSA 15.6, QED 0.62
Compound (SMILES): NC1=N[C@H](CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-GSVOUGTGSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at recombinant human GABA-A rho-1 receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
InChIKey: CZCQHLKWYANBTR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 403.25
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21
InChIKey: DNBUFJYOCPLTQY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.34, ALogP 3.87, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CCc1c(C)[nH]c2cc(-c3ccc(OC)cc3)nn2c1=O
InChIKey: KJLJNFZYLZYAQX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 2.57, HBA 4, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): COc1cc(Br)cc2[nH]c(I)c(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: NDWPRZFOCQREKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(N3CCOCC3)cc21
InChIKey: CLYLOFYPUGPSDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: TR-FRET Assay: Table 2: Alternatively, the protein kinase activity of the compounds described herein were tested using the ASK1/MAP3K5 assay by Reaction Biology Corp. The assay procedure can be found on Reaction Biology Corp.website at http://www.reactionbiology.com/webapps/site/KinasePDFs/ASK1_MAP3K5.pdf. ASK1/MAP3K5 was used as the protein kinase and 20 μM of myelin basic protein (MBP) and 10 μM ATP were used as the substrate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 420.47, ALogP 2.6, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O
InChIKey: KMYJUKQUMDPSJU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.26, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN)c4ccccc43)CC2)CC1
InChIKey: IPYIZXVSNKMLOX-PUZFROQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 353.55, ALogP 4.95, HBA 3, HBD 1, PSA 34.19, QED 0.84
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1
InChIKey: MDGIEDNDSFMSLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity against 5-HT2B chemokine receptor (unknown origin) transfected in human HEK293T cells assessed as inhibition constant incubated for 15 mins by luminescence counter analysis
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.36, ALogP 2.23, HBA 6, HBD 3, PSA 96.95, QED 0.67
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HRZDHPOVJRTXDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Positive allosteric modulatory activity at N-terminal GFP-tagged rat CB1R receptor expressed in HEK293 cells assessed as CP55940 EC50 for inhibition of forskolin-induced cAMP accumulation at 0.001 microM after 30 mins by TR-FRET assay (Rvb = 22 +/- 6 nM)
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 361.38, ALogP 4.78, HBA 3, HBD 1, PSA 71.82, QED 0.41
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of KOP (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
InChIKey: CZCQHLKWYANBTR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.25
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21
InChIKey: DNBUFJYOCPLTQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes measured after 80 mins by TopCount scintillation analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.34, ALogP 3.87, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CCc1c(C)[nH]c2cc(-c3ccc(OC)cc3)nn2c1=O
InChIKey: KJLJNFZYLZYAQX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.33, ALogP 2.57, HBA 4, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): COc1cc(Br)cc2[nH]c(I)c(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: NDWPRZFOCQREKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN)c4ccccc43)CC2)CC1
InChIKey: IPYIZXVSNKMLOX-PUZFROQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 1737 nM (pChEMBL 5.760000228881836)
Descriptors: MW 353.55, ALogP 4.95, HBA 3, HBD 1, PSA 34.19, QED 0.84
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HRZDHPOVJRTXDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Positive allosteric modulatory activity at N-terminal GFP-tagged rat CB1R receptor expressed in HEK293 cells assessed as CP55940 EC50 for inhibition of forskolin-induced cAMP accumulation at 0.03 microM after 30 mins by TR-FRET assay (Rvb = 22 +/- 6 nM)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.38, ALogP 4.78, HBA 3, HBD 1, PSA 71.82, QED 0.41
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125]IBNtxA from mouse MOR stably expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
InChIKey: CZCQHLKWYANBTR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant human C-terminal 10-His-tagged urokinase (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.25
Compound (SMILES): COc1cc(Br)cc2[nH]c(I)c(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: NDWPRZFOCQREKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MLK3 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN)c4ccccc43)CC2)CC1
InChIKey: IPYIZXVSNKMLOX-PUZFROQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 353.55, ALogP 4.95, HBA 3, HBD 1, PSA 34.19, QED 0.84
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HRZDHPOVJRTXDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Positive allosteric modulatory activity at N-terminal GFP-tagged rat CB1R receptor expressed in HEK293 cells assessed as CP55940 EC50 for inhibition of forskolin-induced cAMP accumulation at 0.1 microM after 30 mins by TR-FRET assay (Rvb = 22 +/- 6 nM)
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 361.38, ALogP 4.78, HBA 3, HBD 1, PSA 71.82, QED 0.41
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125]IBNtxA from mouse KOR stably expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
InChIKey: CZCQHLKWYANBTR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant human C-terminal 10-His-tagged factor Xa (L24 to K488 residues) expressed in baculovirus infected Sf21 insect cells using Mca-RPKPVE-Nval-WRK(Dnp)-NH2 as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 403.25
Compound (SMILES): COc1cc(Br)cc2[nH]c(I)c(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: NDWPRZFOCQREKV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorrphan as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HRZDHPOVJRTXDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Positive allosteric modulatory activity at N-terminal GFP-tagged rat CB1R receptor expressed in HEK293 cells assessed as CP55940 EC50 for inhibition of forskolin-induced cAMP accumulation at 0.3 microM after 30 mins by TR-FRET assay (Rvb = 22 +/- 6 nM)
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 361.38, ALogP 4.78, HBA 3, HBD 1, PSA 71.82, QED 0.41
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125]IBNtxA from mouse DOR stably expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 1154.3 nM (pChEMBL 5.940000057220459)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
InChIKey: CZCQHLKWYANBTR-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.25
Compound (SMILES): COc1cc(Br)cc2[nH]c(I)c(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: NDWPRZFOCQREKV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HRZDHPOVJRTXDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1R receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 361.38, ALogP 4.78, HBA 3, HBD 1, PSA 71.82, QED 0.41
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse MOR expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 60 mins by scintillation spectroscopy analysis
Measurement: EC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COc1cc(Br)cc2[nH]c(I)c(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: NDWPRZFOCQREKV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 G328V mutant (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HRZDHPOVJRTXDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R receptor expressed in CHO cell membranes after 60 mins by liquid scintillation spectrometry analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 361.38, ALogP 4.78, HBA 3, HBD 1, PSA 71.82, QED 0.41
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse MOR expressed in CHO cell membranes assessed as inhibition of DAMGO induced [35S]-GTPgammaS binding incubated for 60 mins by scintillation spectroscopy analysis
Measurement: IC50 = 10851 nM (pChEMBL 4.960000038146973)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 R206H mutant using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HRZDHPOVJRTXDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cell membranes assessed as increase in G-protein coupling by measuring [35S]GTPgammaS binding after 90 mins in presence of [35S]GTPgammaS by liquid scintillation analysis
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 361.38, ALogP 4.78, HBA 3, HBD 1, PSA 71.82, QED 0.41
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 60 mins by scintillation spectroscopy analysis
Measurement: EC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R258G mutant (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at mouse DOR expressed in CHO cell membranes assessed as inhibition of DPDPE induced [35S]-GTPgammaS binding incubated for 60 mins by scintillation spectroscopy analysis
Measurement: IC50 = 12562.7 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Cellular target engagement assay with: ACVR1
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Cellular target engagement assay with: ACVR1B
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Affinity Phenotypic Cellular interaction: (Western Blot (inhibition of ALK2 catalysed phosphorylation of SMAD1/5/8, BMP branch signalling)) EUB0001184b ACVRL1
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Affinity Phenotypic Cellular interaction: (Western Blot (inhibition of ALK2 catalysed phosphorylation of SMAD1/5/8, BMP branch signalling)) EUB0001184b ACVR1
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001184b ACVRL1
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001184b ACVR1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Affinity Biochemical interaction: (Radiometric assay and 2323PanQinasetm) EUB0001184b ACVRL1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Affinity Biochemical interaction: (Radiometric assay and 2323PanQinasetm) EUB0001184b ACVR1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Selectivity interaction (Kinase panel (biochemical assay, Reaction Biology)) EUB0001184b TNIK
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Selectivity interaction (Kinase panel (biochemical assay, Reaction Biology)) EUB0001184b BMPR1A
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001184b BMPR1A
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Selectivity interaction (Kinase panel (biochemical assay, Reaction Biology)) EUB0001184b ACVR1B
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001184b ACVR1B
Measurement: IC50 = 8424 nM (pChEMBL 5.070000171661377)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Selectivity interaction (Kinase panel (biochemical assay, Reaction Biology)) EUB0001184b TGFBR1
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001184b TGFBR1
Measurement: IC50 = 7932 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Selectivity interaction (Kinase panel (biochemical assay, Reaction Biology)) EUB0001184b BMPR1B
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001184b BMPR1B
Measurement: IC50 = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58