lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3ccc(N)nc3)nc(N3CCOCC3)n2)cc1
InChIKey: BQRTZZXEYYXREE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.46, ALogP 1.85, HBA 9, HBD 1, PSA 119.59, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIKey: JYCCTOFAASPOCV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 412.85, ALogP 3.77, HBA 4, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccc3ccccc3c2)[nH]1)C(C)C.Cl.Cl
InChIKey: MFOXDVQLPWZWMI-VMOTXQHSSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.267 nM (pChEMBL 9.569999694824219)
Descriptors: MW 836.99, ALogP 7.11, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)C(=O)[C@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
InChIKey: SSLASVOSWQTHGN-WEBLYYDWSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 4302 nM (pChEMBL 5.369999885559082)
Descriptors: MW 728.68, ALogP -3.73, HBA 11, HBD 8, PSA 306.22, QED 0.11
Compound (SMILES): O=C(c1nn(-c2ccccc2)c2c1CC(NCC1CCOCC1)CC2)N1CCCCC1
InChIKey: MCVNMVPHDYXYAT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 422.57, ALogP 3.37, HBA 5, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCCn3cc(CN4C(=O)N(C)c5ccc(-c6c(C)noc6C)cc5C4c4ccccc4)nn3)nn1)C(=O)N2C
InChIKey: UXTWDZUHQHUONL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide histone H4 (SGRGACKGGACKGLGAC-KGGAACKRHGSGSK-biotin) as substrate incubated for 15 mins followed by substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 899.03, ALogP 8.45, HBA 13, HBD 0, PSA 169.81, QED 0.1
Compound (SMILES): O=C(Cn1c(CCCNC(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: LGTROFFOBFDVEX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reduction in C12-iE-DAP-induced NF-kappaB activation preincubated for 1 hr followed by C12-iE-DAP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 452.56, ALogP 4.53, HBA 4, HBD 2, PSA 76.02, QED 0.39
Compound (SMILES): COc1ccc(-c2ccccc2C2CCN(CCCCOc3cnccn3)CC2)cc1
InChIKey: QTNMHOVGTBINTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 417.55, ALogP 5.19, HBA 5, HBD 0, PSA 47.48, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: FAMZJTKFGMSFPP-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 512.62, ALogP 4.36, HBA 9, HBD 3, PSA 109.23, QED 0.34
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccc(F)cc1F)c1sccc1C
InChIKey: AKYJVGAZYRRULZ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 504.67, ALogP 5.53, HBA 5, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c[nH]c2ccnc(Nc3ccc(Oc4ccnc5cc(O)ccc45)c(F)c3)c12
InChIKey: ZBMOQKHRDFGZBC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.48, ALogP 6.66, HBA 6, HBD 3, PSA 100.13, QED 0.24
Compound (SMILES): C#CCN1CCC(OC(=O)N(C)CC)CC1
InChIKey: IJNJKTCCHJBJON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.3, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CC(C)N(Cc1cccc(-c2cccnc2)c1)C(=O)c1cc2ccccc2o1
InChIKey: RPDXPDRLKFNUBC-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta 5
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.45, ALogP 5.55, HBA 3, HBD 0, PSA 46.34, QED 0.46
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(F)c4[nH]ccc34)ccc(F)c2[nH]1
InChIKey: XFTNTUKLYIADGY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.29, ALogP 4.37, HBA 2, HBD 4, PSA 80.91, QED 0.45
Compound (SMILES): COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2N2CC3(CCC3)C2)c1
InChIKey: JYLWVVVEZCMZEJ-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Calcium Flux Assay: Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum, 1×L-Glutamine, 1× Penicillin/Streptomycin and 500 μg/mL G418. Rat GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum and 1 μg/mL puromycin. Cells were plated into poly-D-lysine coated 384-well plates and cultured overnight in a 37° C. humidified tissue culture incubator under 5% CO2/90% O2 atmosphere. On the day of the experiment, the culture media was replaced with assay buffer (HBSS, 20 mM HEPES, 0.1% BSA) and the cells incubated at 37° C. for 1 h. Calcium-sensitive fluorescent dye (Fluo 8 No-Wash Calcium Dye, ABD Bioquest) was then added and the cells incubated for another 30 min at 37° C. followed by 15 min at room temperature while protected from the light. The cell plate and a plate of diluted compounds of Formula (I) were loaded into a fluorescent plate reader that added compounds onto the cells while measuring the fluorescence intensity of each well. The plate reader recorded fluorescence intensity at 1 second intervals for 8 min and provided the data for analysis in an Excel format.
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 517.6, ALogP 5.83, HBA 6, HBD 1, PSA 84.78, QED 0.36
Compound (SMILES): COc1ccccc1C(=O)/C=C/CCc1ccccc1
InChIKey: NLZRRLUMRWEZBI-NTUHNPAUSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 266.34, ALogP 4.07, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)[nH]c2c1=O
InChIKey: SCLRZGNAIQFJNT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 168.4 nM (pChEMBL 6.769999980926514)
Descriptors: MW 508.53, ALogP 4.37, HBA 6, HBD 4, PSA 125.45, QED 0.19
Compound (SMILES): O=C1Nc2ccc(NC(=O)N3CCOCC3)cc2/C1=C\c1ccc2[nH]ncc2c1
InChIKey: RBJIJGZMKBWDRU-LICLKQGHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 25390 nM (pChEMBL 4.590000152587891)
Descriptors: MW 389.42, ALogP 2.92, HBA 4, HBD 3, PSA 99.35, QED 0.59
Compound (SMILES): CCc1ccccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1
InChIKey: IANVLDASVRSUQO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 470.53, ALogP 4.6, HBA 8, HBD 1, PSA 97.56, QED 0.32
Compound (SMILES): C#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C(=O)c4ccccc4)cc3)CC2C(=O)NO)cc1
InChIKey: ZADWTSULFPLXFP-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 517.56, ALogP 1.92, HBA 6, HBD 2, PSA 124.09, QED 0.22
Compound (SMILES): O=C(C1CC1)n1nc(C(F)(F)F)c2cccnc21
InChIKey: JLZUSKDQWVLIBJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 255.2, ALogP 2.5, HBA 4, HBD 0, PSA 47.78, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCC(=O)NO)nn1
InChIKey: DUPJQTWIYRCOHX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 526.92, ALogP 3.36, HBA 10, HBD 4, PSA 156.18, QED 0.14
Compound (SMILES): FC(F)(F)Oc1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: RLLGGQDQUFVCQL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 350.38, ALogP 3.95, HBA 3, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): CCOc1nc(OCCOC)nc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: YVGCPTXIMZTDMK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.49, ALogP 2.63, HBA 8, HBD 2, PSA 114.24, QED 0.61
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)CC1
InChIKey: ZRIDNRFPVHSKJW-GMIRWQTLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1146.36
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YLVUKTHOPXMSDE-GLEMDPEOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1075.25
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)c1cc2ccccc2[nH]1
InChIKey: VABRRJUACOGIJQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer 344 rat eye lens ALR2 using D,L-glyceraldehyde as substrate measured up to 4 mins at 30 degC using NaHCO3/DMSO-dissolved compound by spectrophotometric analysis
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 273.31, ALogP 2.71, HBA 3, HBD 2, PSA 70.16, QED 0.75
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](Oc2cc(C(F)(F)F)c3ccccc3c2CN2CCC(C(=O)O)CC2)CC1
InChIKey: OLEFYBPHWDYLQV-MXVIHJGJSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.59, ALogP 7.14, HBA 3, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XHVOFZVQIPBPRX-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 453.49, ALogP 3.6, HBA 6, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): CCCC1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O
InChIKey: VQIZKWDESWYSIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 373.86, ALogP 2.29, HBA 6, HBD 3, PSA 107.86, QED 0.68
Compound (SMILES): Cc1cc2nc(N[C@H]3C[C@H](O)C3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: ZHCXROWNKAARGH-IYARVYRRSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 440.5, ALogP 2.87, HBA 7, HBD 2, PSA 77.41, QED 0.63
Compound (SMILES): CCCCOC(=O)CC1c2c(F)ccc(C)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ABRCZEXOAMUOAP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 in HEK-Blue hNOD1 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with lauroyl-gamma-D-Glu-mDAP for 20 hrs by spectrophotometer method
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 487.47, ALogP 4.77, HBA 5, HBD 0, PSA 80.75, QED 0.33
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccccc3OC)nc2N1Cc1ccc(F)cc1
InChIKey: XOZJRQDITIJPCH-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 445.5, ALogP 4.73, HBA 8, HBD 1, PSA 80.99, QED 0.46
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(C(F)(F)F)c1
InChIKey: OGBRMNPYWOVJQQ-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 635.7, ALogP 5.43, HBA 10, HBD 2, PSA 113.33, QED 0.26
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O)C(C)C
InChIKey: WFURAPCVZMOPKL-XBJFMILWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1262.53
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: RMPAEYMSFVUOJE-KCHLEUMXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 594.75, ALogP 4.6, HBA 6, HBD 4, PSA 142.7, QED 0.21
Compound (SMILES): FC(F)(F)Oc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: MQCXVHYEWNJWKF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.35, ALogP 3.36, HBA 7, HBD 0, PSA 67.52, QED 0.68
Compound (SMILES): FC(F)(F)c1cnc(Nc2cnc3[nH]ccc3c2)nc1NC1CCC1
InChIKey: CXXJPTXXNKELSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: ULK1 inhibition assay: Gamma-32P assays to measure ULK1 kinase activity were performed as previously described. Briefly, Flag ULK1 was transfected into HEK293T cells and 20 hours later treated as indicated. The immmunoprecipitate was washed in IP buffer 3 times, and washed in kinase buffer (25 mM MOPS, pH 7.5, 1 mM EGTA, 0.1 mM Na3VO4, 15 mM MgCl2,). Hot and cold ATP were added at a 100 μM final concentration. As substrates, GST or the recombinant protein GST-Atg101 purified from E. coli were used at 1 μg for each reaction. Reactions were boiled, run out on SDS page gel. The gel was dried, and imaged using PhosphoImager software. For cold assays to asses ULK1, Flag ULK1 which was transiently overexpressed and immunoprecipited from HEK293T cells. Reactions were then run out on SDS page gel, transferred to PVDF membrane and blotted for total levelsFluorescence MicroscopyVps34flox/flox MEFs were reconstituted with Flag-VPS34 and either p40FX or GFP-DFCP1. 48 hours post infection with adenovirus expressing Cre recombinase (MOI of 100), cells were plated on glass coverslips at a density of 3×105 cells per well in 6-well tissue culture plates. 18 h later, cells were fixed in 4% PFA in PBS for 10 minutes and permeabilized in 0.2% Triton in PBS for 10 minutes. The following primary antibodies were used: mouse anti-Myc epitope and LC3B XP antibody (2276 and 3868 respectively, Cell Signaling Technologies). Secondary antibodies were anti-rabbit Alexa488 and anti-mouse Alexa594 (Molecular Probes, 1:1000. Cells were then fixed and counter stained with DAPI. Coverslips were mounted in FluoromountG (SouthernBiothech). Images were acquired on a Zeiss Axioplan2 epifluorescence microscope coupled to the Openlab software. Confocal images of mitotracker were taken on Zeiss LSM 710 laser scanning confocal microscope. 10 random fields per condition were acquired using the 100× objective and representative images shown. Glass coverslips were mounted directly on plate with FluoromountG and images taken on Zeiss Axioplan2 epifluorescence microscope.
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 348.33, ALogP 4.08, HBA 5, HBD 3, PSA 78.52, QED 0.66
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIKey: REPUJKBYXASKRU-DMVWFOPNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 552.78, ALogP 1.99, HBA 10, HBD 4, PSA 186.35, QED 0.22
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(C)c2)cc1
InChIKey: GGKYTKCGFFHJRU-LJAQVGFWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 505.66, ALogP 6.72, HBA 3, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): CCN(CC)C(=O)CN1c2ccccc2NC(=O)c2ccccc21
InChIKey: BPQJQTHYSPRPBI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from TSPO A147T mutant (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 2357.8 nM (pChEMBL 5.630000114440918)
Descriptors: MW 323.4, ALogP 3.26, HBA 3, HBD 1, PSA 52.65, QED 0.94
Compound (SMILES): O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)/C=C/CN1CCCC1
InChIKey: BWDKJJRENSRLOR-AAHGLTIQSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.62, ALogP 2.57, HBA 7, HBD 2, PSA 111.52, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(F)cc4n3)C2)cc1
InChIKey: IGYWYLYPEQDROD-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.46, ALogP 3.61, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): COCCOCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: SGVIYGVVOOCNSC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter gene activity incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 543.58, ALogP 5.03, HBA 9, HBD 0, PSA 103.57, QED 0.15
Compound (SMILES): C[C@H](c1ccc(-c2cc(F)ccc2-c2nc(=O)o[nH]2)cc1)N(CC1CC1)c1nc2c(C(=O)O)cccc2o1
InChIKey: YLPZJHLKGCTMHI-OAHLLOKOSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 514.51, ALogP 5.65, HBA 7, HBD 2, PSA 125.46, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CCN(CC)CCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: OAALMDPUOKFBAA-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP -0.01, HBA 8, HBD 0, PSA 68.3, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)OCC1CCN(C2Cc3ccccc3C2)CC1
InChIKey: TVXNBKDMGAGSDZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.46, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CNCC[C@H]4O)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: AQVZXHYOEOSBLU-HZPDHXFCSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.38, ALogP 2.65, HBA 6, HBD 4, PSA 109.65, QED 0.54
Compound (SMILES): O=C(O)CC1(C(=O)NCc2ccc3ccccc3n2)Cc2ccccc2C1
InChIKey: HASRTHJIXLAQAS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 360.41, ALogP 3.11, HBA 3, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): CCCCS(=O)(=O)Nc1cccc(C(=O)c2n[nH]c3ncc(-c4ccc(OC)cc4Cl)cc23)c1F
InChIKey: YUFNVLLHCODGFN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 516.98, ALogP 5.2, HBA 6, HBD 2, PSA 114.04, QED 0.3
Compound (SMILES): C/C(=N\CC(C)C)c1c(O)c2ccccc2oc1=O
InChIKey: MKCZMEMECKEKAV-MHWRWJLKSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 259.31, ALogP 2.96, HBA 4, HBD 1, PSA 62.8, QED 0.68
Compound (SMILES): CCCCCn1c(-c2ccco2)nc2c(NCCOC)ccnc21
InChIKey: ORXUTGADXGLUKR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 328.42, ALogP 3.94, HBA 6, HBD 1, PSA 65.11, QED 0.6
Compound (SMILES): CNc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: VPTBGXKTPWWLAX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 381.53, ALogP 2.17, HBA 7, HBD 1, PSA 60.42, QED 0.85
Compound (SMILES): Cn1cc(NC(=O)c2cnc3ccc(N4CCC[C@@H](N)C4)nn23)c(C(F)F)n1
InChIKey: ARFKFRFQBCEOIQ-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 390.4, ALogP 1.58, HBA 8, HBD 2, PSA 106.37, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: NQUHJTKYAOJHDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells by Gal4 reporter assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 578.52, ALogP 7.74, HBA 3, HBD 0, PSA 43.37, QED 0.21
Compound (SMILES): C[C@H](NC(=O)c1cnc(-n2cccn2)nc1O)c1ccc(F)cc1
InChIKey: JBOGZVJJNDDMPP-JTQLQIEISA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 327.32, ALogP 2, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4F)cc23)c1F
InChIKey: SINZFMFAFLUGOW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 553.54, ALogP 3.07, HBA 7, HBD 3, PSA 164.97, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FNYPBZKSPJNLFS-FGSUIDRYSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 556.69, ALogP 2.11, HBA 12, HBD 4, PSA 191.78, QED 0.21
Compound (SMILES): CN1CCN(CCCN2CCc3c(sc4ncnc(Nc5ccc(N(C)C)c(NC(=O)c6ccco6)c5)c34)C2)CC1
InChIKey: GYOUQTXEVOTMGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin) using biotinylated CTnI as substrate by HTRF analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 574.76, ALogP 4.34, HBA 10, HBD 2, PSA 93.01, QED 0.3
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4cccc(NC(=O)C(C)Cl)c4)n[nH]c3c2)c1
InChIKey: QZTKUNJERIUQBE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 478.94, ALogP 5.07, HBA 5, HBD 3, PSA 105.34, QED 0.32
Compound (SMILES): CS(=O)(=O)c1c(C#N)ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
InChIKey: XFHHYEOIODCSGJ-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 430.92, ALogP 2.72, HBA 7, HBD 3, PSA 123.56, QED 0.58
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: GZOCLBUOISXGFS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 612.69, ALogP 5.4, HBA 7, HBD 4, PSA 158.41, QED 0.17
Compound (SMILES): Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccccc3)nc12
InChIKey: XQLRYJBTUSYPJV-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 98.91 nM (pChEMBL 7)
Descriptors: MW 314.35, ALogP 3.51, HBA 6, HBD 1, PSA 78.9, QED 0.61
Compound (SMILES): CN1CCN(c2nc3ncc(C#N)cc3n3cnnc23)CC1
InChIKey: YHVNTCSNXMQVCT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 294.32, ALogP 0.3, HBA 8, HBD 0, PSA 86.24, QED 0.64
Compound (SMILES): N#Cc1ccc2c(c1)N/C(=C\C(=O)c1ccccc1Br)C(=O)N2
InChIKey: PNCCVGKQEYVMCU-NVNXTCNLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 368.19, ALogP 3.45, HBA 4, HBD 2, PSA 81.99, QED 0.63
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)(C)C)c1
InChIKey: GQJHENDLXIPEJF-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 491.6, ALogP 7.03, HBA 4, HBD 1, PSA 68.65, QED 0.33
Compound (SMILES): CN(C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)c1cccc2c(S(=O)(=O)NC(C)(C)C)cccc12
InChIKey: JRKUXYWQBYGLDV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.69, ALogP 4.92, HBA 4, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)nn1C
InChIKey: GUFHKWBLCHDLAV-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 456.48, ALogP 3.91, HBA 7, HBD 3, PSA 96.34, QED 0.43
Compound (SMILES): CCP(=O)(OC)c1ccc2nc(-c3ccc(C(F)F)cc3)oc2c1
InChIKey: JPZUKXHZBAEZPU-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 351.29, ALogP 5, HBA 4, HBD 0, PSA 52.33, QED 0.61
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2o1
InChIKey: OKAOBGVZMJIPHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 485.54, ALogP 4.6, HBA 7, HBD 0, PSA 89.06, QED 0.2
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: YAXYWHNWXBAVGU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 583.55, ALogP 5.73, HBA 9, HBD 3, PSA 131.48, QED 0.2
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCO)cc2Cl)cccc1-c1ccccc1
InChIKey: WNGHMLVFPRMFJP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 624.18, ALogP 6.81, HBA 6, HBD 2, PSA 94.82, QED 0.18
Compound (SMILES): Cc1c(CNc2ccc(CNC(CO)CO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: ZKSAEEOZCUTDCC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 2599 nM (pChEMBL 5.579999923706055)
Descriptors: MW 507.63, ALogP 5.17, HBA 6, HBD 4, PSA 97.54, QED 0.21
Compound (SMILES): COc1ccc(C(=O)Oc2cc(=O)n(-c3ccccc3)c3c2CCCC3)cc1
InChIKey: CCRYXZOLQVEBGO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 375.42, ALogP 3.94, HBA 5, HBD 0, PSA 57.53, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2ncc(-c3ccc4c(c3)N(Cc3ccccc3OC(F)F)C(C)(C)C4=O)cn2)CCN1C(=O)CO
InChIKey: QBELGFUORSPKRN-GOSISDBHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 551.59, ALogP 3.76, HBA 8, HBD 1, PSA 99.1, QED 0.47
Compound (SMILES): C[C@](O)(Cn1ccc(-c2ccc(F)cc2)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BFRSSNKSUVHGBY-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1069 nM (pChEMBL 5.96999979019165)
Descriptors: MW 432.38, ALogP 3.97, HBA 5, HBD 2, PSA 90.94, QED 0.6
Compound (SMILES): CC(NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O)=C1C(=O)CC(C)(C)CC1=O
InChIKey: RKOYJADHQBHGNU-PCZBZXESSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of FC-tagged PD1/His-tagged PD-L1 (unknown origin) protein-proteiinteraction incubated for 3 hrs by coimmunoprecipitation-based Western blot assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1420.72
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)O[C@@H](C)OC(=O)[C@H]1[C@@H]2C[C@H](F)[C@@](N)(C(=O)O)[C@@H]21
InChIKey: IPAZEPBIOFZFEF-UZEWAWMVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in CHO cell membranes by GTPgammaS binding assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.49, ALogP 2.88, HBA 7, HBD 2, PSA 125.15, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)c(Cl)cnc3[nH]2)c1
InChIKey: HBMAUSIFKNKVQL-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 485.94, ALogP 4.02, HBA 6, HBD 3, PSA 117.07, QED 0.3
Compound (SMILES): Fc1ccc(Nc2ncnc3cc4c(cc23)OCCO4)c(F)c1Br
InChIKey: LPANFYRBKIKTDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 394.18, ALogP 4.19, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): CC1(C)CN(c2nc(NCC(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)CCN1
InChIKey: JYGGADDCUFCXJZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.54, ALogP 3.23, HBA 7, HBD 4, PSA 106.59, QED 0.47
Compound (SMILES): C#CCNC1CCc2c(OCCN3CCN(c4cccc5c4ccn5Cc4cccc(Cl)c4)CC3)cccc21
InChIKey: DYZBMXLEOAZQTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 539.12, ALogP 5.75, HBA 5, HBD 1, PSA 32.67, QED 0.27
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)Nc2ccccc2F)cc1
InChIKey: DSFJPTWEJDCCKX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 489.54, ALogP 4.69, HBA 7, HBD 3, PSA 118.96, QED 0.37
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCC2=CC[C@@H]3C(C(=O)Nc4ccc(Oc5ccc6ccccc6c5)cc4)=CO[C@@H](OC)[C@H]23)cc1
InChIKey: RAYYJXHNZSNZGZ-OATARSORSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 653.75, ALogP 7.44, HBA 8, HBD 1, PSA 109.39, QED 0.12
Compound (SMILES): Cc1cc(C)n2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)nc2n1
InChIKey: UUWCATADIUNULT-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 359.82, ALogP 2.04, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): Cc1cc(O[C@H]2CC[C@@H](C)CC2)c(CN2CCC(C(=O)O)CC2)c2ccccc12
InChIKey: KYCJKCKODMAYEM-MSEWRSJXSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.54, ALogP 5.4, HBA 3, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): COc1cc2c(NCCCCCN3CCCC3)nc(N3CCCC3)nc2cc1OCCN
InChIKey: UEDAXBZCRLISHC-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Binding affinity to recombinant SETD8 catalytic domain (unknown origin) (232 to 393 residues) expressed in Escherichia coli assessed as dissociation constant by isothermal titration calorimetric method
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.61, ALogP 3.25, HBA 8, HBD 2, PSA 88.77, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)c3ccccc3n2)cc1
InChIKey: SCZCTOHRNGPLHI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 524.62, ALogP 5.5, HBA 7, HBD 0, PSA 86.55, QED 0.35
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)c1ccccc1
InChIKey: SOQDSWCPJNRWBD-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.51, ALogP 3.94, HBA 7, HBD 4, PSA 99.17, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)cn2)C1
InChIKey: NJVMZQYUJOCBPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 419.53, ALogP 3.86, HBA 4, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): COc1c(F)cc(-n2c(C(=O)N3CC(F)C3)cc3cccnc32)cc1F
InChIKey: SIBXOBSVOGRXDT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 361.32, ALogP 3.11, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](CCB(O)O)CC[C@H]1CN1CCCCC1
InChIKey: WAYSFTUYKKSABZ-KCQAQPDRSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 312.22