lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)nc3)n2)CC1
InChIKey: BOVUCBVHLWEVEP-HNNXBMFYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 537.86, ALogP 2.87, HBA 8, HBD 2, PSA 134.82, QED 0.33
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4ccccc4C(F)(F)F)CC3)cc2)c1
InChIKey: UQQGRIQPVHNBTP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 540.59, ALogP 5.16, HBA 5, HBD 2, PSA 87.9, QED 0.37
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(CC)c1-c1ccc(F)cc1
InChIKey: GEBQVNIDXJDSIY-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 509.62, ALogP 4.93, HBA 6, HBD 1, PSA 74.6, QED 0.57
Compound (SMILES): O=C(CCC#Cc1ccc(O)cc1F)NC1=C(C(=O)O)CCCC1
InChIKey: JJMDNSVHZBHZGM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 331.34, ALogP 2.69, HBA 3, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: YHLLCAIBRDSQHW-GXDHUFHOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1327 nM (pChEMBL 5.880000114440918)
Descriptors: MW 478.64, ALogP 4.57, HBA 6, HBD 0, PSA 50.08, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: BGVWDINPRHXDRI-DHUJRADRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Mcl1 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 737.23, ALogP 6.95, HBA 8, HBD 2, PSA 149.64, QED 0.1
Compound (SMILES): Oc1cccc(Nc2nc(-c3cccnc3)nc3ncccc23)c1
InChIKey: RGRNSYKOFJZXDA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 315.34, ALogP 3.54, HBA 6, HBD 2, PSA 83.82, QED 0.6
Compound (SMILES): Cc1ccc2occ(C(=O)Nc3cccc(Cl)c3)c(=O)c2c1
InChIKey: YNDLKCZWKGJMFM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Noncompetitive inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production by Lineweaver-Burk plot analysis
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 313.74, ALogP 4.01, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): CSc1nc(N(C(=O)OC(Cc2ccccc2)CN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: YZYCFZMIKGBFFD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human wild type full length N-terminal GST/6His-tagged SRC (M1 to L536 residues) expressed in baculovirus infected Sf9 cells using src peptide as substrate after 5 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 714.73, ALogP 7.25, HBA 9, HBD 0, PSA 79.62, QED 0.1
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(Cc3ccccc3)c3c(N)ncnc32)C1
InChIKey: NTYXFJPDTRPPAO-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.44, ALogP 2.35, HBA 6, HBD 1, PSA 89.93, QED 0.72
Compound (SMILES): NC(=O)C1C2CC3CC1CC(C2)C3(CC(=O)N1CC(O)C1)c1ccc(F)cc1
InChIKey: QKZIGKQTPUPYNT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 386.47, ALogP 1.82, HBA 3, HBD 2, PSA 83.63, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncnc2)cn2cnnc12
InChIKey: WXWBQMPSKGGEKJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 351.3, ALogP 2.1, HBA 8, HBD 1, PSA 107.19, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cccc(CC)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: RNULHUYEVQEJOE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.39, ALogP 5.81, HBA 7, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): N#C/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: SWEBEQUEVFYZAA-WFFULSIGSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15(pREP4) using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.57, ALogP 4.72, HBA 4, HBD 2, PSA 91.22, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: ZKGKAWDFTFXALM-LOBLSJISSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at EYFP-fused human MC3R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1053.22
Compound (SMILES): CN(C(=O)COc1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JJPFGLCVUWDJTP-BDLDEMMCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-dhfr(-) cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.6, ALogP 2.35, HBA 7, HBD 3, PSA 102.7, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSCc2ccccc2CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: NUVGHJLAIHWGGS-YWWMHXMPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12C mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 2665.21
Compound (SMILES): CCOc1cc(NC(=O)CCCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2
InChIKey: SEVVZENTZSYDDR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 544.61, ALogP 5.87, HBA 7, HBD 3, PSA 145.82, QED 0.11
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)C[C@@H]4C)cn3)n2)s1
InChIKey: ZTRZRVOBPDZZDL-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at recombinant rat TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 560.63, ALogP 5.18, HBA 10, HBD 1, PSA 100.03, QED 0.36
Compound (SMILES): C[C@H](OCc1ccccc1)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: ONZRANZHTRDWNP-IDISGSTGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.57, ALogP 5.1, HBA 4, HBD 1, PSA 79.2, QED 0.42
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: NRGHCWQGTHPFTE-FVWCLLPLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.43, ALogP 1.67, HBA 4, HBD 1, PSA 58.8, QED 0.57
Compound (SMILES): COc1cc(-c2ccc(F)cc2)c(C2CC2)cc1CN1CC2(CC(N3CCC(C)(C(=O)O)CC3)=NO2)C1
InChIKey: OWVRTUVJPKYUOW-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 507.61, ALogP 4.85, HBA 6, HBD 1, PSA 74.6, QED 0.6
Compound (SMILES): Cc1ccc([Se][Se]c2ccc(C)cc2N)c(N)c1
InChIKey: YJFPJDBLZBDYJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 370.22
Compound (SMILES): CC(C)c1cc(C(=O)N2CCC(NC(=O)C3CC3)C2)n[nH]1
InChIKey: CXEXTVGTDZRKJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 290.37, ALogP 1.27, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: LPFZYIGBGPEIEZ-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 445.5, ALogP 3.8, HBA 7, HBD 0, PSA 89.69, QED 0.43
Compound (SMILES): COc1ncccc1/C=C/c1ccc2ccccc2[n+]1C.[I-]
InChIKey: ZPCZJYXMNQIQGK-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.35, ALogP 3.24, HBA 2, HBD 0, PSA 26, QED 0.69
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(NCc3nnc(-c4ccncc4)[nH]3)c2)c1
InChIKey: XKLOPDYWVXDVPR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.47, ALogP 3.42, HBA 6, HBD 3, PSA 104.82, QED 0.41
Compound (SMILES): COc1ccc(-c2cn(C[C@@H](O)[C@@H](O)[C@@H]3OC(C(=O)O)=C[C@H](O)[C@H]3NC(C)=O)nn2)cc1
InChIKey: KQJHVWDGXKAZTO-ZPKKHLQPSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 448.43, ALogP -1.09, HBA 10, HBD 5, PSA 176.26, QED 0.33
Compound (SMILES): Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)nccc12
InChIKey: XUCAJAOOHXXPKA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.85, ALogP 2.05, HBA 9, HBD 2, PSA 127.99, QED 0.51
Compound (SMILES): CC[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(Cl)c3c(N)ncnn23)ccc1C#N
InChIKey: IQHAXFGFDOOXRG-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.89, ALogP 3.42, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)c1
InChIKey: PDKBHQMDRTYQFK-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 420.51, ALogP 3.43, HBA 6, HBD 3, PSA 96.89, QED 0.65
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccccc4)c3c(=O)n12
InChIKey: HFQMXZLQLQQCKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane-associated carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 601.04, ALogP 4.24, HBA 10, HBD 1, PSA 151.54, QED 0.28
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cc[nH]n4)cc23)CC[C@]1(C)N
InChIKey: JZTQMNBRZRSEFE-BEFAXECRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 367.46, ALogP 2.14, HBA 6, HBD 4, PSA 127.12, QED 0.56
Compound (SMILES): CNC(=O)n1ncc2nccc(Nc3ccnc(-c4cc(F)ccc4F)c3)c21
InChIKey: CKNGDHCYMFLYDP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.36, ALogP 3.7, HBA 6, HBD 2, PSA 84.73, QED 0.57
Compound (SMILES): Cc1cc(C)c2nc(C)n(Cc3ccc(/C=C/CN4CCN(C(C)C)CC4)cc3)c2n1
InChIKey: CLHMXDLUVJPYFO-VOTSOKGWSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BUD0
Assay: Antagonist activity at mouse GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 417.6, ALogP 4.44, HBA 5, HBD 0, PSA 37.19, QED 0.59
Compound (SMILES): COc1cccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C)c1
InChIKey: ABSVNNBEHSNZCK-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 320.37, ALogP 2.17, HBA 5, HBD 1, PSA 67.87, QED 0.94
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3c(Cc4ccccc4)cn(C)c23)cc1.Cl
InChIKey: HCOFLLONRUOXAZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measured after 10 mins by ELISA method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 372.47, ALogP 4.64, HBA 5, HBD 0, PSA 43.18, QED 0.51
Compound (SMILES): COc1cc(-n2c(-c3ccccc3)cc(/C=C3\SC(=O)NC3=O)c2-c2ccccc2)ccc1-c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: ATNJAOBQSYRYGW-UHPAGLKWSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 655.76, ALogP 8.13, HBA 8, HBD 2, PSA 106.5, QED 0.17
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCC(=O)N4CCC(N5C(=O)c6ccccc6NC5c5ccccc5F)CC4)nc(C)c3c2C)cc1
InChIKey: CEYOESHORJKVDW-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 633.73, ALogP 5.29, HBA 8, HBD 1, PSA 105.36, QED 0.27
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1cccnc1
InChIKey: HWOMYDFCOYGDGD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.5, ALogP 3.4, HBA 7, HBD 1, PSA 99.52, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccc(C)cc1)CCCC3
InChIKey: SKZCBHALLCALGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 440.54, ALogP 5.35, HBA 5, HBD 1, PSA 74.44, QED 0.55
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIKey: JSRDFWNYGOLQRY-HJNJIHEWSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 363.17, ALogP 1.45, HBA 4, HBD 4, PSA 120.85, QED 0.26
Compound (SMILES): CC1CCN(NC(=S)SCC(=O)NCc2ccc3c(c2)OCO3)CC1
InChIKey: YRATZSJGRWJROO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase-2
Measurement: IC50 = 1.875 nM (pChEMBL 8.729999542236328)
Descriptors: MW 381.52, ALogP 2.29, HBA 6, HBD 2, PSA 62.83, QED 0.76
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cc(Cl)c(Cl)c(N(C)C)c3Cl)c(NC(=O)COCc3ccccc3)cc2NC1=O
InChIKey: PITIBRHGTCSCNW-LJQANCHMSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 663.94, ALogP 5.66, HBA 8, HBD 3, PSA 135.3, QED 0.18
Compound (SMILES): C/C=C1\NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: KEFLLVVROWXXSJ-BOPWYABFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in human 293T cells preincubated for 15 mins in presence of [3H]acetyl-labeled histones measured after 30 mins by liquid scintillation counter method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 528.7, ALogP 0.5, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): CCS(=O)(=O)Nc1ccc(OC2CCC(N(C)C)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: MARMRSHIUNWBGM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.61, ALogP 3.55, HBA 6, HBD 2, PSA 96.43, QED 0.55
Compound (SMILES): Cc1cccc2c1cnn2-c1cncc(C(C)(C)O)c1
InChIKey: KXWLQTYIIOXMJM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 267.33, ALogP 2.96, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccc5ccccc5c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: OPXMBGSITLCOBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCc1c(O)c(O)cc(OC)c1O
InChIKey: MJMYVSIEKPXNDN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of A23187-induced product formation using arachidonic acid as substrate preincubated for 15 mins followed by substrate and A23187 addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.49, ALogP 5.67, HBA 4, HBD 3, PSA 69.92, QED 0.25
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)c1C
InChIKey: ZXUAIDWTQYRYNQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 520.71, ALogP 4.98, HBA 8, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): CC[S+]1CCN(c2ccccc2)CC1.O=S(=O)([O-])C(F)(F)F
InChIKey: BZSFXFUWDGMQEO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response administered for 12 secs followed by washout period for 181 secs by voltage clamp technique
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 208.35, ALogP 2.14, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COCCN1CCc2c(cc(-c3ccnc(Nc4ccnn4C)n3)n2C)C1=O
InChIKey: YREPJIXZZKOVIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 381.44, ALogP 1.6, HBA 8, HBD 1, PSA 90.1, QED 0.7
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OS(C)(=O)=O
InChIKey: NPVBHWSQIGVFRG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length N-terminal GST-fused CDK2 (M1 to L298 residues)/human full length Cyclin-A2 (M1 to L432 residues) expressed in Sf9 cells using histone H1 as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.36, ALogP 1.94, HBA 6, HBD 1, PSA 98.35, QED 0.73
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3cnn(C(N)=O)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: FIICMSQLNYXQBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.43, ALogP 1.72, HBA 9, HBD 2, PSA 143.42, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JGYHOUPNWMLSRU-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.52, ALogP 1.49, HBA 7, HBD 4, PSA 129.65, QED 0.31
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cn(C)c4c(C(=O)O)cccc24)C3=O)cc(C)c1Cl
InChIKey: RAIWZODXCCHHAD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CCCCCn1c(C)cc(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: QOXUIXKTUXUQPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 722.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 309.41, ALogP 1.42, HBA 5, HBD 1, PSA 73.1, QED 0.81
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2(C)O
InChIKey: LSFPMDOETYIHLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.59, ALogP 2.53, HBA 8, HBD 1, PSA 74.49, QED 0.67
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: NSDVRSXAFXUZMA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.7, ALogP 4.94, HBA 8, HBD 0, PSA 80.04, QED 0.34
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@H]2CCNC2=O)CC1
InChIKey: DBOIRLRAXAVLDQ-SKPFHBQLSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin)
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 482.59, ALogP 4.43, HBA 7, HBD 3, PSA 107.09, QED 0.38
Compound (SMILES): CO[C@@H](C(=O)N[C@H]1CC[C@H](OC(=O)CCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C
InChIKey: MAFXVULEXBWULF-POFAQTEGSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 584.8, ALogP 3.16, HBA 8, HBD 5, PSA 154.42, QED 0.08
Compound (SMILES): Cc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1
InChIKey: WLGQGEYGXRJBAV-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: LKIAMRUEISJNJL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.36, ALogP 5.56, HBA 7, HBD 2, PSA 94.6, QED 0.38
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc(N)c(-c3ccc(O)cc3)c2)c1
InChIKey: KBDXKGGQZIHXGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 319.36, ALogP 3.66, HBA 4, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): Cc1ccccc1Cc1ccc(N2C[C@@H](C)C[C@H]2CC(=O)O)cc1
InChIKey: SGMHLZJDGGDXDG-YWZLYKJASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 323.44, ALogP 4.28, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CCC[N+]1(C)CCc2cc(OC)c(OC)cc2C1.[I-]
InChIKey: BWZCFPOGHNHOCC-UHFFFAOYSA-M
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 250.36, ALogP 2.62, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): Nc1nc(N)c(Cl)c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2cc[nH]n2)C2CC2)n1
InChIKey: CGUWYITUQXKHQQ-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 476.3, ALogP 3.07, HBA 9, HBD 4, PSA 153.42, QED 0.34
Compound (SMILES): CCC(OC)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIKey: WAXGOKRGWNLIQS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.34, ALogP 4.59, HBA 3, HBD 1, PSA 62.4, QED 0.77
Compound (SMILES): COc1ccccc1CN(C)CCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: LCQLNLWLIHDCNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 380.49, ALogP 3.98, HBA 4, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCCc2ccccc2)nc2ccc(Cl)cc2c1O
InChIKey: GUKQCEOIUKJAQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 340.81, ALogP 3.87, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): C#CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: KEHGZSHXRQPECM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.43, ALogP 3.2, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): CCCCOc1ccc2c(c1)c(=O)c(Cc1cccc(-c3nnn[nH]3)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: SCOBRKBPUKEATJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 617.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 581.63, ALogP 4.99, HBA 9, HBD 2, PSA 141.45, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)C(C)N1C(=O)OCC1C2
InChIKey: RJGUTGXZEYYHND-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 12830 nM (pChEMBL 4.889999866485596)
Descriptors: MW 317.39, ALogP 3.45, HBA 4, HBD 0, PSA 48, QED 0.86
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: MMOUAXSBHFONTL-KARKAFJISA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 609.77, ALogP 3.51, HBA 7, HBD 3, PSA 100.26, QED 0.23
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(-c3ccccc3)[nH]c(=O)c2s1
InChIKey: AWAQNUBRXGAGBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 308.37, ALogP 3.35, HBA 4, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIKey: OWCJFUQFNJPKER-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 μL of 1.11× enzyme and 1.11× substrate in 1× assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 μL of 10×ATP in 1× assay buffer was added to initiate the kinase reaction and the plates were shaken and then incubated at ambient temperature for 120 minutes. At the end of the incubation, 20 μL of 2× stop buffer (streptavidin-Dylight 650 (Thermo #84547B/100 mL), Eu-tagged pY20 antibody (Perkin Elmer #AD0067), EDTA, HEPES, and Triton) was added to quench the reaction. Plates were shaken and centrifuged and then incubated 60 minutes at ambient temperature and then read on a Perkin Elmer Envision (λex=337 nm, λem=665 and 615 nm, TRF delay time=20 μs). HTRF signal=10,000*665 nm reading/615 nm reading.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 336.36, ALogP 1.7, HBA 7, HBD 2, PSA 129.75, QED 0.87
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CC4CC(CC(O)(C4)C2)C3)cc1F
InChIKey: BWODMQAKKPEJGH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 472.01, ALogP 4.48, HBA 6, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3cccc(F)c3)CC2)CC1
InChIKey: PSSRRSJCOUNDGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 482.63, ALogP 3.99, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XNHQSXCSYCWXDX-SNWZINOJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1487.85
Compound (SMILES): CCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(C)cccc21
InChIKey: JRZZAZGEVNLNJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 23.53 nM (pChEMBL 7.630000114440918)
Descriptors: MW 345.44, ALogP 2.19, HBA 5, HBD 1, PSA 73.1, QED 0.9
Compound (SMILES): CN1CCC[C@H](Nc2cnn(C)c(=O)c2Cl)C1
InChIKey: LEPPHANDICKARV-QMMMGPOBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.74, ALogP 0.94, HBA 5, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1
InChIKey: IFAAOQOFTFMOMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.42, ALogP 2.23, HBA 6, HBD 1, PSA 140.68, QED 0.38
Compound (SMILES): NC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: UYXGVOVYSOYACY-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 422.49, ALogP 2.18, HBA 5, HBD 3, PSA 125.09, QED 0.33
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCS(=O)(=O)CC2)C1
InChIKey: WVCRGWDRUUPDIV-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 558.65, ALogP 3.96, HBA 8, HBD 0, PSA 93.33, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)cc1
InChIKey: JLZOXIUHWYFQIX-VZAVHYRXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 334.33, ALogP -0.07, HBA 5, HBD 4, PSA 138.95, QED 0.59
Compound (SMILES): c1ccc(CC2CCN(CCCn3nnnc3-c3ccccc3)CC2)cc1
InChIKey: CGRBYZMTNJBCOL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.49, ALogP 3.68, HBA 5, HBD 0, PSA 46.84, QED 0.64
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cc(C)c(=O)n(C)n2)C3=O)ccc2c1COC2=O
InChIKey: BZAGXCYJAGMVKJ-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 466.54, ALogP 1.62, HBA 8, HBD 1, PSA 104.97, QED 0.68
Compound (SMILES): O=C1/C(=C/c2c[nH]c3nc(Cl)ccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIKey: DMSYFHDBYSACBT-MFOYZWKCSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PIM3 (1 to 326 end residues) expressed in baculovirus infected sf21 cells using S6K2 peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 410.86, ALogP 2.94, HBA 6, HBD 3, PSA 90.48, QED 0.45
Compound (SMILES): CCCCCn1cc(-c2cn(C34CC5CC(CC(C5)C3)C4)nn2)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: WLLZYBWCVOVHFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.63, ALogP 6.64, HBA 6, HBD 0, PSA 65.85, QED 0.28
Compound (SMILES): CN(C)CC1=CC2=CN(S(=O)(=O)c3ccccc3)C3=CC=CC(O1)C23
InChIKey: TUTKZANFXFVKEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.49, HBA 4, HBD 0, PSA 49.85, QED 0.83