lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3cccc(OCC4CC4)c3)cc2)cc1
InChIKey: GZHBFAWFZXWMBB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC2 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.51, ALogP 6.13, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)ccc1[C@@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: SVMKVGLWWWVHNE-RUZDIDTESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 479.1 nM (pChEMBL 6.320000171661377)
Descriptors: MW 417.47, ALogP 5.02, HBA 6, HBD 2, PSA 105.62, QED 0.47
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)c12
InChIKey: SCLMNCGKQRDXNW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL T315I mutant (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 488.39, ALogP 5.83, HBA 3, HBD 3, PSA 83.8, QED 0.25
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cc2cn(nn2)CCCC[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: GJFLVESIDOAAJH-MREPYCEBSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1098.28
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccc(C(=O)O)cc3)ccn2)ccn1
InChIKey: YFDRVKMPNWIUTK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.52, ALogP 5.14, HBA 8, HBD 3, PSA 122.39, QED 0.32
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: BWCGKHAXQRCBGT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human GST-fused ALK5 expressed in baculovirus infected Sf9 cells assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.47, ALogP 5.09, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1
InChIKey: BKEKAQIWWXNESW-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzymatic Activity Assay: The inhibition of purified recombinant human GAC by varying concentrations of inhibitors is assessed via a dual-coupled enzymatic assay. The glutamate produced by the glutaminase reaction is used by glutamate oxidase to produce α-ketoglutarate, ammonia, and hydrogen peroxide, with this hydrogen peroxide subsequently being used by horseradish peroxidase to produce resorufin in the presence of Amplex UltraRed. The assay buffer consisted of 50 mM Hepes (pH 7.4), 0.25 mM EDTA and 0.1 mM Triton X-100. GAC was incubated with potassium phosphate (10 minutes at room temperature) prior to incubation with inhibitor (10 minutes at room temperature). The final reaction conditions were as follows: 2 nM GAC, 50 mM potassium phosphate, 100 mU/mL glutamate oxidase (Sigma), 1 mM glutamine (Sigma), 100 mU/mL horseradish peroxidase (Sigma), 75 μM Amplex UltraRed (Life Technologies), and 1% (v/v) DMSO. The production of resorufin was monitored on a Perkin Elmer Envision plate reader (excitation 530 nm, emission 590 nm) either in a kinetics or endpoint mode (at 20 minutes). IC50 values were calculated using a four-parameter logistic curve fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 500.51, ALogP 2.2, HBA 9, HBD 2, PSA 136.81, QED 0.38
Compound (SMILES): O=C1CC(c2ccc(OCCCCN3CCc4ccccc4C3)cc2)Oc2cc(OCCCCN3CCc4ccccc4C3)cc(O)c21
InChIKey: CERDJUBMBLYNCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 646.83, ALogP 7.53, HBA 7, HBD 1, PSA 71.47, QED 0.15
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccccc32)cc1
InChIKey: COLAZIIUILQRBH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.46, ALogP 4.28, HBA 5, HBD 0, PSA 67.81, QED 0.5
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(F)cc(F)c2OC)[nH]1
InChIKey: KMKZXUFHLBKPAD-VWNXMTODSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 530.66, ALogP 5.57, HBA 5, HBD 2, PSA 87.32, QED 0.33
Compound (SMILES): CCCCNc1cc(-c2ccccc2)cc2c1c(=O)[nH]c1ccccc12
InChIKey: WKOPCECKRFIMLX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 342.44, ALogP 5.56, HBA 2, HBD 2, PSA 44.89, QED 0.37
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: PCEMPIMHMWVATP-OONSMZQZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta1 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 835.98, ALogP 1.7, HBA 9, HBD 9, PSA 282.08, QED 0.06
Compound (SMILES): C/C(=N\NC(N)=S)c1nnn(-c2ccc(Cl)cc2)c1C
InChIKey: QPJCESIQPGMTNL-VIZOYTHASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by colorimetric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 308.8, ALogP 1.79, HBA 5, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCC(Cc3ncc(C)o3)CC2)n1
InChIKey: SRKMDGXHEBSTRX-GQCTYLIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by automated Qpatch clamp assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 440.94, ALogP 3.47, HBA 7, HBD 0, PSA 89.94, QED 0.54
Compound (SMILES): CC(O)c1nccn1CCCc1ccc(Cl)cc1
InChIKey: GGDYLOWWOJETKU-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 264.76, ALogP 3.22, HBA 3, HBD 1, PSA 38.05, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CC[N+](C)(Cc4ccccc4Br)CC3)cc1)C2.[Br-]
InChIKey: SQHJFIZHEURZFK-RSOFWHLMSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 548.5, ALogP 5.76, HBA 4, HBD 0, PSA 38.77, QED 0.29
Compound (SMILES): C[C@@H]1CCN(C(=O)c2ccc3occc3c2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIKey: LYEXNMDIPNPRIQ-IUODEOHRSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 411.41, ALogP 4.07, HBA 6, HBD 0, PSA 76.53, QED 0.51
Compound (SMILES): COCC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC
InChIKey: LALIRRMNYUKDAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed in baculovirus infected Sf9 cells using fluorescein labeled Blk/Lyntide substrate preincubated with enzyme for 60 mins followed by further incubation with substrate and ATP for 120 mins by IMAP assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 482.5, ALogP 4.27, HBA 7, HBD 2, PSA 111.67, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC(Nc3ncc4ccccc4n3)C2)cc1
InChIKey: OPOLXEPGMNZIEN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (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 373.42, ALogP 2.69, HBA 5, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): COc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cn[nH]c6)nc45)nc23)c1
InChIKey: HFNPLLLTCPMMPT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.43, ALogP 3.96, HBA 6, HBD 3, PSA 121.05, QED 0.41
Compound (SMILES): Fc1c(Nc2ncnc3cc4c(cc23)OCCO4)ccc(Br)c1Br
InChIKey: DZTFOPHXVHJRBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 455.08, ALogP 4.81, HBA 5, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(OCc4ccccc4)cc3)sc12
InChIKey: HIOXYNRFSXKIMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 5.11, HBA 6, HBD 1, PSA 72.31, QED 0.34
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2sc(CN3CCC4(C=Cc5ccccc54)CC3)nc2C)cc1
InChIKey: IBBXYPXDPQQROL-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.68, ALogP 6.17, HBA 5, HBD 1, PSA 62.66, QED 0.37
Compound (SMILES): O=C(NCC1(O)CC1)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: CKLLZSBEJCDVBN-NHCICSSKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3/CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3/CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 611.55, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.34
Compound (SMILES): C[C@H]1CN(c2ccc(C#N)cn2)C[C@H](C)N1C(=O)CCS(=O)(=O)c1cccc2ncsc12
InChIKey: ATBVLZXTMDSNSB-HOTGVXAUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 469.59, ALogP 2.85, HBA 8, HBD 0, PSA 107.26, QED 0.57
Compound (SMILES): COc1cc(O)c([C@@H]2O[C@H](CO)C(F)(F)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CCO2
InChIKey: GFLPLGDXQJVIEY-IVAOSVALSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 438.42, ALogP 1.72, HBA 7, HBD 4, PSA 108.61, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(OCCN[N+]3(C)CCN(c4ccc(/C=C5\Cc6cc(OC)c(OC)cc6C5=O)cc4)CC3)cc1)C2.[Br-]
InChIKey: SCTFPYZRNPHIDK-CCEYPMHASA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 716.86, ALogP 6.22, HBA 9, HBD 1, PSA 95.56, QED 0.1
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: CGWGTLOCBQNRAJ-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 622.61, ALogP 6.12, HBA 4, HBD 1, PSA 94.99, QED 0.19
Compound (SMILES): CC(=O)Nc1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: XZZQNHGVXUUUJJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 397.41, ALogP 4.94, HBA 4, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): COC(=O)Cn1cnc2cc(NC(=O)COCc3ccc(C(F)(F)F)cc3)c(Oc3cccc(N(C)C)c3)cc2c1=O
InChIKey: PBPIKNXBIXWZJB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as inhibition of MDP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by MDP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 584.55, ALogP 4.6, HBA 9, HBD 1, PSA 111.99, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NEOQNHWCIIINDX-JPAYUMJYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 4754.42
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(F)cc1O
InChIKey: BYEVNTQADDOGKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 298.32, ALogP 2.99, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)c3)c12
InChIKey: GYTPDENASJFHSZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL T315I mutant (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.53, ALogP 4.65, HBA 5, HBD 3, PSA 96.27, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3c2OCCN3)cc1)Nc1cccs1
InChIKey: FPHGQHCCOGVUPR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M 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 = 8641 nM (pChEMBL 5.059999942779541)
Descriptors: MW 368.42, ALogP 3.73, HBA 7, HBD 4, PSA 100.2, QED 0.56
Compound (SMILES): Fc1cc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)cc(C(F)(F)F)c1
InChIKey: DNFPFLPJDNMARR-GQCTYLIASA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 245.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 412.39, ALogP 5.9, HBA 3, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccc(-c3csc(N4N=C(c5ccccc5)/C(=N/Nc5nccs5)C4=O)n3)cc2)cc1
InChIKey: QQRFMJJLLFBVLU-NQUVTRGKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) in using Boc-Lys(acetyl)-AMC or Boc-Lys (triflouroacetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 197.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 622.69, ALogP 4.53, HBA 11, HBD 4, PSA 161.27, QED 0.14
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N4CCC[C@H](N)C4)n3)cc12
InChIKey: ZFNPZIHAKBWOMC-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 308.39, ALogP 2.26, HBA 5, HBD 2, PSA 83.72, QED 0.76
Compound (SMILES): C[C@H](NC(=S)Nc1sc2c(c1C(=O)OC(C)(C)C)CCOC2)c1ccccc1
InChIKey: SAZZQHLXFBHGAI-ZDUSSCGKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.58, ALogP 4.82, HBA 5, HBD 2, PSA 59.59, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DPWJXZSJOPCILT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 505.99, ALogP 5.14, HBA 7, HBD 2, PSA 112.13, QED 0.33
Compound (SMILES): Nc1ccc(CNC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: KQQPMJPLUTYQMW-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 277.28, ALogP 0.55, HBA 4, HBD 3, PSA 112.73, QED 0.55
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccn2)nc1O
InChIKey: LHLBUYJFAMTTPX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.32, ALogP 2.31, HBA 5, HBD 2, PSA 88, QED 0.77
Compound (SMILES): O=C(NO)c1ccc(COC(=O)N2CCC3(CC2)CN(Cc2ccccc2)c2ccccc23)cc1
InChIKey: KJFQCAJLBHHVPB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 471.56, ALogP 4.5, HBA 5, HBD 2, PSA 82.11, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
InChIKey: IITMKKBKOOSQSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.87, ALogP 3.82, HBA 7, HBD 1, PSA 86.34, QED 0.54
Compound (SMILES): Cc1c(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: BIPDFKKKCULZPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 429.53, ALogP 2.87, HBA 6, HBD 3, PSA 118.59, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: VKVXZAHHNUGIGN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 426.52, ALogP 3.84, HBA 5, HBD 3, PSA 103.95, QED 0.44
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1
InChIKey: SSHWKFPRWQRASS-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human 786-O cells assessed as reduction in phosphorylation of AKT at 473 measured after 1 hr by alpha screen assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 415.43, ALogP 3.1, HBA 8, HBD 3, PSA 135.12, QED 0.47
Compound (SMILES): C[C@]1(c2ccccc2)CN(CC(N)=O)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NANKRNOZMVMNLJ-PKOBYXMFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 460.42, ALogP 3.84, HBA 3, HBD 2, PSA 66.56, QED 0.67
Compound (SMILES): N#Cc1ccc(NC(=O)C(=O)N2CCC(c3ccnc4ccc(F)cc34)CC2)cc1
InChIKey: BVFHNVGHDQLSPB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 402.43, ALogP 3.59, HBA 4, HBD 1, PSA 86.09, QED 0.66
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)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: DVPWMZAKJYXXEG-BQBSFLCNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Galpha(i1)-RlucII(91) assessed as induction of dissociation of Galpha(i1) from G-beta-gamma subunits incubated for 5 mins by BRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1168.45
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(CCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: NXZXWOASWYOLBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.66, ALogP 5.06, HBA 7, HBD 2, PSA 100.36, QED 0.41
Compound (SMILES): CCCCCC[N+]1(C)CCN(c2ccc(/C=C3\Cc4cc(OC)c(OC)cc4C3=O)cc2)CC1.[Br-]
InChIKey: OWFUDWPHZBYWHO-NDUABGMUSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 463.64, ALogP 5.37, HBA 4, HBD 0, PSA 38.77, QED 0.28
Compound (SMILES): OC1CCC(c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c23)CC1
InChIKey: XZXJVMPFESCWIA-PCKAHOCUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.52, ALogP 4.83, HBA 5, HBD 4, PSA 85.86, QED 0.45
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(OC)cc4Cl)cc23)c1F
InChIKey: HIFSUIBXPYGBLF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 520.95, ALogP 4.95, HBA 6, HBD 2, PSA 114.04, QED 0.32
Compound (SMILES): CC(O)c1nccn1CCCc1ccc(C#Cc2ccccc2)cc1
InChIKey: IIUAONJNKIFKNQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 330.43, ALogP 3.97, HBA 3, HBD 1, PSA 38.05, QED 0.72
Compound (SMILES): COc1ccc(N2Cc3ccc(O)cc3OC2=O)cc1OC
InChIKey: ZZMRAJIUHSPJIQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 301.3, ALogP 2.93, HBA 5, HBD 1, PSA 68.23, QED 0.94
Compound (SMILES): Fc1cc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c2cc1F
InChIKey: WMWJOZFPAJCSFJ-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.8, ALogP 3.72, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): Cc1nc(NC(=O)CN2CCN(C)CC2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIKey: CHLFFSKXUJQLQO-VQHVLOKHSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R by Z-LYTE or ADP-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.61, ALogP 3.75, HBA 7, HBD 2, PSA 90.04, QED 0.44
Compound (SMILES): Fc1ccc(CN2CCC(NCCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JZQOJABCZMOQTR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 470.6, ALogP 6.18, HBA 3, HBD 1, PSA 15.27, QED 0.38
Compound (SMILES): COC(=O)c1nc([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)oc1-c1ccccc1
InChIKey: AZIMZRYVUDARIJ-IEBWSBKVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin A-induced intracellular Ca2+ release by FLIPR assay
Measurement: IC50 = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.52, ALogP 4.12, HBA 8, HBD 0, PSA 103.35, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1
InChIKey: VVRXREQIOCYUKN-PMERELPUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.79, ALogP 6.75, HBA 7, HBD 1, PSA 105.09, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1ccccn1
InChIKey: CVZQDIOSENVPKF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.4, ALogP 1.7, HBA 5, HBD 3, PSA 106.34, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ACFFVPRDWLCNQO-KNQVYGPCSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1629.93
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCC[C@H](c2ccc(F)cc2)c2ccc(C(F)(F)F)cc2)c1)N(O)C(N)=O
InChIKey: TZFWMOZOJWCFDT-CJAUYULYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 527.52, ALogP 5.31, HBA 3, HBD 3, PSA 95.66, QED 0.17
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)O)CC3)nc12
InChIKey: AXMIHGISHDNHPG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.35, ALogP 2.19, HBA 7, HBD 1, PSA 103.02, QED 0.71
Compound (SMILES): NS(=O)(=O)N1CCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: DHLLOOKESHRCFX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory Activity Assay: The tested compounds and the reference compounds are dissolved in DMSO to prepare a high concentration of storage solution. The stock solution of reference compound was diluted with DMSO to prepare a 100× solution. In the first column of the working plate, 8 μL above tested compounds and 8 μL 100× reference compound were respectively added as the highest concentration, and then the highest concentrations were subjected to three times dilution to obtain 11 concentrations and prepare 100× solution. 0.5 μL solution was transferred from the above plate to the detection plate. To each well was added 0.5 μL 100× compound solution. For HPE and ZPE control wells, 0.5 μL 100% DMSO was added.25 μL 2×IDO1 (His-tag) enzyme solution (containing L-ascorbic acid, methylene blue, and catalase) was added to each well. 25 μL reaction solution without IDO1 (His-tag) enzyme was added into HPE control well. The test plate was centrifugated at 1000 rpm for 1 minute to mix well. Then, the test plate was incubated at room temperature for 30 minutes. 25 μL above 2× substrate (L-tryptophan) solution was added to each well. The test plate was centrifugated at 1000 rpm for 1 minute to mix well. The detection plate was placed on ELISA (SpectraMax M5e), the temperature was set at 25° C., and the absorbance (OD value) was measured at 320 nm every 10 minutes till 60 minutes.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 492.33, ALogP 1.55, HBA 8, HBD 4, PSA 158.97, QED 0.2
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ZXZHTJNNFHZERH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 446.94, ALogP 1.86, HBA 5, HBD 4, PSA 147.46, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc1
InChIKey: QCYPXBSJTHOSNZ-ONNFQVAWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.33, ALogP 3.45, HBA 4, HBD 1, PSA 68.54, QED 0.59
Compound (SMILES): O=C(NCCO)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: YCVFUOQAALBUMC-KAGYGMCKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 585.51, ALogP 4.87, HBA 4, HBD 2, PSA 83.47, QED 0.37
Compound (SMILES): COc1cc2cccc(/C=C/c3n[nH]c(=O)o3)c2cc1OC
InChIKey: QFGVNCVFVBJKLH-VOTSOKGWSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 298.3, ALogP 2.7, HBA 5, HBD 1, PSA 77.35, QED 0.8
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(C)CCc3nc4ccccc4n3CC(=O)Nc3ccc4c(c3)CCC4)cccc12
InChIKey: BDEHPUXSMJEQQW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced NF-kappaB activation preincubated for 1 hr followed by MDP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 581.74, ALogP 5.25, HBA 6, HBD 1, PSA 87.54, QED 0.26
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CC[C@H]2c1ccccc1
InChIKey: KXPNLMZWAKJGRB-KRWDZBQOSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Inhibition of human UGT1A1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.94, ALogP 5.19, HBA 7, HBD 2, PSA 76.89, QED 0.42
Compound (SMILES): C[C@](O)(Cn1cc(Br)c(F)n1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: GLFIPMYNFOOFOV-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 436.16, ALogP 2.46, HBA 6, HBD 2, PSA 103.83, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)C2(NC(=O)Nc3ccc(Br)cc3)CCCC2)cn1
InChIKey: XAOWRGHTQQVXQO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 417.31, ALogP 4.23, HBA 3, HBD 3, PSA 83.12, QED 0.7
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCCNC(=O)Cc1onc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
InChIKey: CWRUNDVYDPBFMH-GKFVBPDJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 695.94, ALogP 9.73, HBA 6, HBD 2, PSA 102.69, QED 0.07
Compound (SMILES): Cc1c(N2CCC3(CC2)Cc2ncccc2[C@@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIKey: PUAFKERZWLWHED-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: SHP2 Biochemical Assay (with IRSI_2pY): The inhibition of SHP2 by compounds of the invention was monitored using the surrogate substrate DiFMUP after protein activation by a peptide bearing two appropriately spaced phosphotyrosine. Full length SHP2 protein (Recombinant HumanSHP-2,E. coli derived Ser2Arg593, N-terminal 6His tag from R&D systems; 0.0.24 nM) was incubated with activating peptide, IRSI_2pY (New England Peptide, 140 nM) and DiFMUP (molecular probes, 80 uM) at RT in buffer (HEPES pH 7.2 60 mM, DDT 5 mM, KCl 75 mM, NaCl 75 mM, EDTA 1 mM, Tween 20 0.05%) in presence of compound (10 concentrations range, top concentration 50 μM) for 60 min with activating IRSI_2pY. The generation of the DiFMU product by activated SHP2 was monitored through Fluorescence measurement with a PerkinElmer Envision reader. The inhibitor dose response curves were analyzed with Genedata Screener.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 470.4, ALogP 4.39, HBA 6, HBD 1, PSA 77.04, QED 0.6
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ncccc23)N2CCC1CC2
InChIKey: OYFYXSIHVLYZOJ-NDENLUEZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor (unknown origin) by competitive binding assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 377.88, ALogP 4.37, HBA 4, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: HSJMNXXZYVFSJQ-HVRNLMOBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 734.86, ALogP 1.04, HBA 7, HBD 8, PSA 241.28, QED 0.05
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2C[C@@H]3C[C@H]2CN3C)n1
InChIKey: VNTBVLDPYQQQNX-IRXDYDNUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 430.49, ALogP 3.52, HBA 7, HBD 0, PSA 59.31, QED 0.49
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: XJCSHBIFSXBNBN-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 389.45, ALogP 4.15, HBA 4, HBD 1, PSA 58.37, QED 0.85
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RHNYTLYKSNHPOU-QFIJLSENSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 830.04, ALogP -0.04, HBA 11, HBD 11, PSA 310.19, QED 0.05
Compound (SMILES): CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1C(F)(F)F
InChIKey: WYZRRTANWFIKNF-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 486.93, ALogP 6.76, HBA 5, HBD 2, PSA 70.93, QED 0.33
Compound (SMILES): O=C(SCCc1ccc(O)cc1)SCc1ccc(Cl)cc1Cl
InChIKey: OZKGVOKOVPKPOQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.33, ALogP 6.03, HBA 4, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: QOMGQLZYIUPQLG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET in human MKN-45 cells assessed as reduction in HGF-mediated autophosphorylation
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 553.53, ALogP 6.36, HBA 8, HBD 2, PSA 111.25, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: LROWEQWLRCXFQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 432.91, ALogP 1.55, HBA 5, HBD 4, PSA 147.46, QED 0.52
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCCCCCCC(=O)NO)cc12
InChIKey: OEMGJZQIDXYGFV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 606.7, ALogP 5.49, HBA 7, HBD 5, PSA 145.68, QED 0.08
Compound (SMILES): COc1ccc(C(C)C)c2c1C(=O)C(O)(O)C2=O
InChIKey: PXHQIRFPVXVSCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 250.25, ALogP 0.88, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CCC(=O)Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1
InChIKey: MQIIVYOAOLYJSB-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Agonist activity at recombinant full-length human ERRalpha expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.24, ALogP 6.29, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): COc1ccc(C(=O)CC2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: OSRMMDIQMSUNFC-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 402.43, ALogP 1.5, HBA 6, HBD 1, PSA 123.84, QED 0.58
Compound (SMILES): C[C@@H](CNc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: NQGXTYTUMOTTJU-OKZBNKHCSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 396.94, ALogP 7.05, HBA 2, HBD 1, PSA 24.92, QED 0.5