lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cn2cc(-c3ccc4c(c3)NCCO4)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: JMUYSSBOQHMVKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 483.58, ALogP 3.47, HBA 9, HBD 2, PSA 79.19, QED 0.45
Compound (SMILES): CCCCC(=O)O[C@@H]1C[N@@]2Cc3c(cc4c(c3OC)OCO4)[C@@]13C=C[C@H](OC)C[C@H]23
InChIKey: OQSJBILTOFUHPZ-GFBHRSBTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.49, ALogP 2.94, HBA 7, HBD 0, PSA 66.46, QED 0.52
Compound (SMILES): Cc1cc(-c2cnc3c(NC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nn23)ccc1C(=O)NC1CC1
InChIKey: AXVZWOFOVVORCS-CHOKWEPUSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 498.59, ALogP 4.36, HBA 8, HBD 3, PSA 113.67, QED 0.33
Compound (SMILES): CN(C)c1ccc(-c2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: VTYNUBANRRRHBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 7.03 nM (pChEMBL 8.149999618530273)
Descriptors: MW 344.4, ALogP 2.12, HBA 6, HBD 1, PSA 102.32, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(-c2ccc(F)cc2)c2ccccc2c1=O
InChIKey: DNSSISOAGFXBRM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) by enzymatic assay
Measurement: IC50 = 1306 nM (pChEMBL 5.880000114440918)
Descriptors: MW 508.48, ALogP 6.19, HBA 5, HBD 2, PSA 89.01, QED 0.29
Compound (SMILES): CCN(c1cc(/C=C/c2cccc(CN(C)C)c2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: XARNHVZJVUZYMH-CCEZHUSRSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 596.82, ALogP 6.04, HBA 5, HBD 2, PSA 77.67, QED 0.28
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: JFBAIKDPLVOGNT-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 539.63, ALogP 3.64, HBA 8, HBD 2, PSA 115.43, QED 0.44
Compound (SMILES): Cl.Clc1ccc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-QVUDESDKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): CC(C)(O)[C@@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1
InChIKey: SHENXRCDBJGWNU-SFHVURJKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μL prepared from 15 μL additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.2, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of IRAK4 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assays are ATP, 500 μM; FL-IPTSPITTTYFFFKKK peptide 1.5 μM; IRAK4, 0.6 nM; and DMSO, 1.6%.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 429.52, ALogP 3.85, HBA 7, HBD 4, PSA 99.17, QED 0.43
Compound (SMILES): C=CCOc1c(OC)cc2c3c1-c1cc(NC(C)=O)ccc1CC3N(C)CC2
InChIKey: YJYAHERVFDEQKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 378.47, ALogP 3.97, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): NC(=O)Cc1ccccc1CNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1
InChIKey: CIRDBZALQMVJBN-SFHVURJKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PK1-tagged PAR2 (unknown origin) expressed in HEK293 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by Pathhunter chemiluminescent assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 412.49, ALogP 2.09, HBA 5, HBD 3, PSA 127.32, QED 0.58
Compound (SMILES): O=C(CCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO
InChIKey: HWOAGENVKSEMQP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-tagged and N-terminal Streptavidin2-tagged human HDAC8 (1 to 377 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.89, ALogP 3.37, HBA 4, HBD 3, PSA 81.67, QED 0.38
Compound (SMILES): O=C(/C=C/c1nc2cc(F)c(F)cc2[nH]1)c1c(-c2ccc(F)cc2)c2cc(F)ccc2[nH]c1=O
InChIKey: LSTVFBPDBBAOEC-BQYQJAHWSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 463.39, ALogP 5.52, HBA 3, HBD 2, PSA 78.61, QED 0.21
Compound (SMILES): Cc1c(NCc2ccccc2N2CCOCC2)cnn(C)c1=O
InChIKey: KFEAOMPTXSUXPE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (1) (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.39, ALogP 1.54, HBA 6, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN)CC1
InChIKey: NBMVLIXNQOYMFB-CTYIDZIISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 489.4, ALogP 5.42, HBA 7, HBD 3, PSA 110.36, QED 0.4
Compound (SMILES): CN(c1ccccc1)c1nccc(NCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1
InChIKey: BBLBXFIBZWEJOP-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CBRN (unknown origin) incubated for 60 mins by lenalidomide displacement assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 499.53, ALogP 2.06, HBA 8, HBD 3, PSA 136.63, QED 0.42
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3nsnc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: NZVRNIFANGYCTN-QGZVFWFLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 432.53, ALogP 3.49, HBA 8, HBD 4, PSA 112.06, QED 0.43
Compound (SMILES): C/C=C/Cc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: SDZLXWXQFRHLMT-SNAWJCMRSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.5, ALogP 2.26, HBA 6, HBD 1, PSA 53.4, QED 0.79
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: QVDHBDSWLBMPJT-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 441.96, ALogP 4.1, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1F
InChIKey: SXVGNOYEGBDGDJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 461.5, ALogP 4.5, HBA 7, HBD 3, PSA 101.3, QED 0.32
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: MEYIRRSECSRYCF-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 663.54, ALogP 4.81, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): C=CS(=O)(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: QFVONLVPWAQSQW-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.48, ALogP 1.92, HBA 4, HBD 3, PSA 108.29, QED 0.74
Compound (SMILES): CCC(C)(C)NCC(O)c1ccc(OC(=O)N(C)C)cc1.Cl
InChIKey: PGVSZUOHULXSFX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.4, ALogP 2.56, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CCOCc1nc2c(N)nc3cc(C#N)ccc3c2n1CC(C)(C)O
InChIKey: ZGJAPHADBJAWID-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 339.4, ALogP 2.35, HBA 7, HBD 2, PSA 109.98, QED 0.74
Compound (SMILES): N#CCC(=O)N1CC2CCN(c3ncnc4[nH]ccc34)C2C1
InChIKey: QKBUUIZHAOXKQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 0.91, HBA 5, HBD 1, PSA 88.91, QED 0.89
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@H](NC(C)=O)C4)cc(C)nn23)cc1OC
InChIKey: FLIMRTXUPYBMEM-KRWDZBQOSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 2.75, HBA 7, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): CCN(CC)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: VYOWSELQIJBDCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 403.55, ALogP 2.25, HBA 4, HBD 1, PSA 83.71, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCN4CCCC4)cc3)s2)cc1OC
InChIKey: AAENXCGAVYXZIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylcholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.59, ALogP 4.48, HBA 7, HBD 1, PSA 72.92, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCN2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIKey: MFTRNYPINLZRSO-OYTRKBTESA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclin-D3 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1059.23
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RHDNRNGJWSBVDU-XLIKFSOKSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 861.02, ALogP -4.18, HBA 11, HBD 17, PSA 423.62, QED 0.02
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1C[C@]12CCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FHNMOTPPVMNTJS-VQGKEWTASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 517.67, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): O=C(Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1)NC1CC1
InChIKey: LGUYVFVZZRHOGY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His/GST-tagged GSK3beta (2 to 433 residues) expressed in baculovirus infected Sf9 cells using Ulight-glycogen synthase peptide as substrate incubated for 30 mins by TR-FRET LANCE method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.43, ALogP 4.37, HBA 4, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): CN(C)C(=O)Oc1ccc(C(O)CNC2CCCCC2)cc1.Cl
InChIKey: WOLBEDFXKGMGDS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 306.41, ALogP 2.7, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): N#CN1CC[C@@H](OCc2ccc(-c3ccccc3)cc2)C1
InChIKey: KIUBKYHEXRZYKC-GOSISDBHSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 278.36, ALogP 3.43, HBA 3, HBD 0, PSA 36.26, QED 0.8
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1COC(=O)N1c1cccs1
InChIKey: RBNVMCXNIATHHF-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: IC50 = 15126 nM (pChEMBL 4.820000171661377)
Descriptors: MW 371.25, ALogP 3.7, HBA 4, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C4CCN(Cc5nccn5C)CC4)cc3c2C)cc1OC
InChIKey: MBISYNWCQKRMSQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by gardiquimod stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 444.58, ALogP 5.27, HBA 5, HBD 1, PSA 55.31, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(SCc4ncc(C(C)(C)C)o4)n3)C2)cc1
InChIKey: PUZGAVMGSWIMSU-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 555.1, ALogP 5.55, HBA 8, HBD 2, PSA 113.25, QED 0.21
Compound (SMILES): Cc1cc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)ccn1
InChIKey: SBZGNNKDUISSGT-RJKGWOMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 585.75, ALogP 6.51, HBA 6, HBD 1, PSA 67.71, QED 0.24
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccccc12
InChIKey: AVDISFSUYNZJDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 519.65, ALogP 2.8, HBA 8, HBD 1, PSA 96.77, QED 0.41
Compound (SMILES): CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1ccc(C#N)cc1
InChIKey: WVDFFGFIBOVSNM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 83200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 366.33, ALogP 2.58, HBA 7, HBD 2, PSA 140.06, QED 0.49
Compound (SMILES): O=S(=O)(NCCCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1
InChIKey: URZRGOOTISGVOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 508.71, ALogP 5.11, HBA 6, HBD 1, PSA 65.54, QED 0.3
Compound (SMILES): O=S(=O)(CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NO
InChIKey: BPMSAXSBKGMPGH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 24 hrs by UV-spectrophotometry
Measurement: EC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 439.22, ALogP 0.94, HBA 9, HBD 5, PSA 161.97, QED 0.18
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCC5CCOCC5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: AKBWDAMXOOTWOQ-RXJSGBQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 578.75, ALogP 6.38, HBA 6, HBD 1, PSA 64.05, QED 0.31
Compound (SMILES): CC(C)c1onc(-c2ccccc2Cl)c1COc1ccc(COc2ccc(CC(=O)O)cc2)cc1
InChIKey: MOAPVEAEHYWVMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPAR-delta LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.97, ALogP 6.9, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): COC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: WENVZQWSDCKTAH-JKFUCYDASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 569.66, ALogP 2.31, HBA 8, HBD 4, PSA 144.45, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: LATYFBCANWEEBS-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 340.4, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1Nc1cccc(S(N)(=O)=O)c1
InChIKey: GHKDGUXYSMSOAZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using [H-LRRASLG] as substrate in presence of [gamma-33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.42, ALogP 2.8, HBA 6, HBD 2, PSA 111.38, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)C(=O)NCCc1ccccc1
InChIKey: UVEYOYIHFQLUKK-DHZHZOJOSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.78, ALogP 3.28, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(CCc3ccccc3)o2)cc1
InChIKey: DTPINYMQBVVTHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 329.38, ALogP 2.17, HBA 5, HBD 1, PSA 99.08, QED 0.77
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1
InChIKey: KJMURTHIPWRIMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of human NIK using myelin basic protein as substrate in presence of [gamma33P]ATP by hotspot assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 446.54, ALogP 3.25, HBA 8, HBD 3, PSA 99.19, QED 0.41
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)n3)cc2)cc1
InChIKey: NOMXRDMSLSIYJT-MFMCTBQISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1b replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 565.67, ALogP 6.24, HBA 5, HBD 3, PSA 116.42, QED 0.22
Compound (SMILES): COc1ncc(N2CCOc3ccc(CN(C)C)cc32)cc1NS(C)(=O)=O
InChIKey: SAHCNYAOSGATSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta (unknown origin) by SPR based van't Hoff analysis
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.48, ALogP 2.05, HBA 7, HBD 1, PSA 84, QED 0.81
Compound (SMILES): CCN(C(=O)N1CCC(C(=O)c2ccc3c(c2)cc(C(=O)O)n3C)CC1)c1ccc(OC)cc1
InChIKey: JWNWTMMYAWEEFL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human GST-tagged tankyrase 2 autophosphorylation
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 463.53, ALogP 4.43, HBA 5, HBD 1, PSA 92.08, QED 0.55
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(O)cc1
InChIKey: DZEREMODNOBBQN-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.38, ALogP 2.64, HBA 3, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): C[N+](C)(C)C[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: OQSMQUHQJAWCTB-CMXBXVFLSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): c1cc2c3c(c1)CNCCN3CC2
InChIKey: IGSAMATUDUKFPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2C receptor (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 174.25, ALogP 1.15, HBA 2, HBD 1, PSA 15.27, QED 0.63
Compound (SMILES): O=S1(=O)CC(Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: GFPBTGSXFLXGHD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 24 hrs by UV-spectrophotometry
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 420.22, ALogP 1.43, HBA 8, HBD 3, PSA 129.71, QED 0.29
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccc(Br)cc3)cc2)cc1
InChIKey: PMIQNTJAINKBJR-DEOSSOPVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.41, ALogP 4.53, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC4(C)CC4)CC3)c3cccnc3n(C)c2=O)cc(C(F)(F)F)c1
InChIKey: MQJSYTCXEOBCLQ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D4B1
Assay: Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 644.69, ALogP 5.79, HBA 8, HBD 0, PSA 103.2, QED 0.26
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CF)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: VNOZLDIRUBEPCM-GDRILBJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by reduction in measuring IL-17A secretion
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 456.5, ALogP 5.3, HBA 5, HBD 0, PSA 79.53, QED 0.53
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@@H]3C[C@H]4CC[C@@H]3C4)c12
InChIKey: QDBDQCPCCISOSM-IVZWLZJFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 243.31, ALogP 2.46, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): Cc1noc(C)c1-n1sc(=O)n(Cc2ccc(Cl)cc2)c1=O
InChIKey: JSFNIICCPFBXEO-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 337.79, ALogP 2.37, HBA 7, HBD 0, PSA 70.03, QED 0.74
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)cc4)c(C)c3c2)CC1
InChIKey: LXIQZKITRZKTAT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by gardiquimod stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 377.53, ALogP 4.55, HBA 3, HBD 2, PSA 40.29, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4cn(C)nc4C)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: FBOHOAYONHCVIJ-RXVVDRJESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 515.64, ALogP 0.62, HBA 7, HBD 3, PSA 132.43, QED 0.4
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccn1
InChIKey: RVDXXLOGIBGQMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 268.28, ALogP 1.73, HBA 4, HBD 2, PSA 93.89, QED 0.76
Compound (SMILES): C/C(=C\c1ccccc1)[C@@H]1C[C@H]1N[C@H]1CC[C@H](NCCC(=O)O)CC1
InChIKey: TUGFKHCFPLDDPD-QJFVFMSBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 342.48, ALogP 3.44, HBA 3, HBD 3, PSA 61.36, QED 0.68
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)cc3)c2n1
InChIKey: JBAXVFHKCUHXIC-YWVGKLDKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse BMDC cells assessed as immunostimulatory activity by measuring increase in IL6 secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 682.64, ALogP -4.46, HBA 19, HBD 10, PSA 306.71, QED 0.08
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C2CC2)CC3)c1
InChIKey: NFZSKIKFKFMYAP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 523.64, ALogP 4.7, HBA 7, HBD 3, PSA 108.06, QED 0.29
Compound (SMILES): CCCCn1c(=O)sn(Cc2ccccc2)c1=O
InChIKey: LLVNVVGWCCJJPM-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 264.35, ALogP 1.92, HBA 5, HBD 0, PSA 44, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: KSSARERPUODKBQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERbeta expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 424.5, ALogP 3.12, HBA 7, HBD 2, PSA 94.25, QED 0.66
Compound (SMILES): Nc1nc2[nH]c(CCCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: MNYRTDSOLMEARE-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs in presence of folic acid by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.44, ALogP 0.89, HBA 7, HBD 6, PSA 200.49, QED 0.23
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cn[nH]c2)n2c(nc3ccccc32)N1
InChIKey: ACKPIJGOLFYSOB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 337.38, ALogP 3, HBA 6, HBD 2, PSA 84.83, QED 0.72
Compound (SMILES): COc1cc(OC)cc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: WARMWIVORGODLX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4
Measurement: Ki = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 326.35, ALogP 1.43, HBA 6, HBD 3, PSA 106.12, QED 0.34
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OC(C)C(F)(F)F)ccc(C(F)(F)F)n3n2)o1
InChIKey: PPZKUFDGGKRNJA-LBDWZGLVSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Binding affinity to PIK4CB (unknown origin)
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 505.42, ALogP 4.1, HBA 9, HBD 1, PSA 93.61, QED 0.52
Compound (SMILES): CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1
InChIKey: JLQMBEWNDJCPLV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 498.59, ALogP 4.99, HBA 7, HBD 3, PSA 114.05, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2CC=C(CCC=C(C)C)C[C@H]2c2ccccc2)cc1
InChIKey: ALGHLWKLHFNPEY-RPBOFIJWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)/Bid interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 389.54, ALogP 6.5, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): COc1cccc(CCC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)c1.Cl
InChIKey: LKIVUOYRQDZGFH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 400.48, ALogP 2.77, HBA 6, HBD 4, PSA 100.05, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCCN4CCOCC4)cc3)nc3ccsc23)c1
InChIKey: GLMPAHBDCWFMNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 531.64, ALogP 5.45, HBA 9, HBD 2, PSA 97.84, QED 0.19
Compound (SMILES): CN(CCCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: OEFXABHKRYMAOG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 299.48, ALogP 4.56, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1Nc1cccc(NS(C)(=O)=O)c1
InChIKey: UDEKTKSRIVIADV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using [H-LRRASLG] as substrate in presence of [gamma-33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.47, ALogP 3.84, HBA 6, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(C5(O)COC5)sc34)c2O1)N1CCNCC1
InChIKey: DGJJTXHQKRHFGA-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin) by biochemical assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.97, ALogP 2.57, HBA 7, HBD 2, PSA 83.92, QED 0.61
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: WGCZLDYCWKIVKK-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 441.96, ALogP 4.1, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCc2ccccc2CC(N)=O)on1
InChIKey: AOSPZDVYEJMNQD-IBGZPJMESA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PK1-tagged PAR2 (unknown origin) expressed in HEK293 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by Pathhunter chemiluminescent assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.52, ALogP 2.4, HBA 5, HBD 3, PSA 127.32, QED 0.57
Compound (SMILES): COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccccc2)C1
InChIKey: RLLRFBFXJFBMEH-ZDUSSCGKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in human HEK cells assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.47, ALogP 3.67, HBA 5, HBD 0, PSA 72.91, QED 0.66
Compound (SMILES): N#Cc1ccc(COc2ccc([C@H]3CC[C@@H](C(N)=O)N3)cc2)cc1
InChIKey: MZKCYGFIAOHCFN-MSOLQXFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.38, ALogP 2.42, HBA 4, HBD 2, PSA 88.14, QED 0.88
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CSc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: BUDKYQWSPXMNRR-GVDBMIGSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 4037.5 nM (pChEMBL 5.389999866485596)
Descriptors: MW 494.56, ALogP -0.1, HBA 11, HBD 3, PSA 175.19, QED 0.38
Compound (SMILES): c1ccc(Cc2ccc3c4c2CCN4CCNC3)cc1
InChIKey: IWUCIKAOMIQUBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2C receptor (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 264.37, ALogP 2.74, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CN(C)c1cc(-c2ccncc2)c(-c2ccccc2)nn1
InChIKey: JZNLARIEJUCAJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.34, ALogP 3.27, HBA 4, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GANAFVUCULYIBS-FSJACQRISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 926.09, ALogP -2.86, HBA 12, HBD 17, PSA 433.99, QED 0.02
Compound (SMILES): CCN(CC)C(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1
InChIKey: IUWZUAMUZGMEPY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 484.56, ALogP 4.55, HBA 7, HBD 2, PSA 105.26, QED 0.36
Compound (SMILES): C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XKXKEJGUONTNBW-RBUKOAKNSA-N
Target: Diacylglycerol kinase zeta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13574
Assay: Inhibition of full length C-terminal His6tagged TVMV-His-pFBgate fused human DGK-zeta expressed in baculovirus infected Sf9 insect cells using liposome as substrate preincubated for 10 mins followed by compound addition and measured after 1 hr in presence of ATP by LIPGLO luminescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.57, ALogP 4.77, HBA 6, HBD 0, PSA 65.16, QED 0.4
Compound (SMILES): COc1ccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: YUFVQEHKXVADND-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.95, ALogP 3.64, HBA 8, HBD 2, PSA 78.44, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ncco1
InChIKey: NRGKDXZOEMTKKR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 324.34, ALogP 2.88, HBA 7, HBD 1, PSA 82.18, QED 0.75
Compound (SMILES): COc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: CGAOUCZITPFFDG-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 3286.3 nM (pChEMBL 5.480000019073486)
Descriptors: MW 439.95, ALogP 3.64, HBA 8, HBD 2, PSA 78.44, QED 0.58
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2cccc(Br)c2)cc(OC)c1OC
InChIKey: CUXPWEABTKVJSK-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 546.46, ALogP 4.23, HBA 6, HBD 2, PSA 89.13, QED 0.52
Compound (SMILES): c1nc(N2CCCC2)c2cc[nH]c2n1
InChIKey: IWEVZVZLDUSNNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.23, ALogP 1.56, HBA 3, HBD 1, PSA 44.81, QED 0.74