lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc2cc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccc2[nH]1
InChIKey: FGRYSELYJLRQCW-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.25, HBA 3, HBD 2, PSA 78.09, QED 0.7
Compound (SMILES): COC(=O)[C@@H](Cc1ccccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: SDFAQJCSXBFMOV-LJQANCHMSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 379.46, ALogP 2.96, HBA 4, HBD 2, PSA 80.32, QED 0.78
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2c(-c3nnn[nH]3)cccc2C(F)(F)F)cc1
InChIKey: XXFGRUSUZSBUTP-QGZVFWFLSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 506.53, ALogP 7.06, HBA 6, HBD 1, PSA 83.73, QED 0.24
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2ccc(C)cc2-c2nnn[nH]2)cc1
InChIKey: MMTIWWFNPAJOFK-LJQANCHMSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.56, ALogP 6.35, HBA 6, HBD 1, PSA 83.73, QED 0.3
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: HMUXBJYUNVBUAQ-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 480.61, ALogP 4.22, HBA 5, HBD 3, PSA 96.89, QED 0.42
Compound (SMILES): CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc([C@H]4C[C@H](O)C4)cc1n3n2
InChIKey: PGDBMHWJGSNAOS-ZJBJCVSYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 522.58, ALogP 2.42, HBA 8, HBD 2, PSA 112.3, QED 0.5
Compound (SMILES): CCS(=O)(=O)NCCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1
InChIKey: LAVNOBGASVIHAV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 499.52, ALogP 2.87, HBA 7, HBD 3, PSA 126.21, QED 0.44
Compound (SMILES): CCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@@H](c2ccnc3c(F)cc(F)cc32)CC1
InChIKey: UYVWUMCZRNBTEH-LDSCYUJKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.54, ALogP 6.74, HBA 6, HBD 1, PSA 73.07, QED 0.32
Compound (SMILES): O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2
InChIKey: AXBDWANXRUPESE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Rat and Human Orexin 1 Receptor Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM_001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% FBS, 1× Pen/Strep, 1× sodium pyruvate, 10 mM HEPES, 600 μg/mL G418 and DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1× Pen/Strep, 600 μg/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K×G, 5 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −800 C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-(1-(5-(2-fluoro-phenyl)-2-methyl-thiazol-4-yl)-1-((S)-2-(5-phenyl-(1,3,4)oxadiazol-2-ylmethyl)-pyrrolidin-1-yl)-methanone) (Moraveck Corporation, specific activity=35.3 Ci/mmol), diluted to a 10 nM concentration in PBS (4 nM final). Compounds were solubilized in 100% DMSO (Acros Organics, Cat. #61042-1000) and tested over a range of 7 concentrations (from 0.1 nM to 10 μM). The final concentration of DMSO in the reactions is equal to or less than 0.1%. Total and nonspecific binding was determined in the absence and presence of 10 μM almorexant. The total volume of each reaction is 200 μL (20 μL of diluted compounds, 80 μL of [3H]-(1-(5-(2-fluoro-phenyl)-2-methyl-thiazol-4-yl)-1-((S)-2-(5-phenyl-(1,3,4)oxadiazol-2-ylmethyl)-pyrrolidin-1-yl)-methanone) diluted in PBS and 100 μL of the cell suspension). Reactions were run for 60 min at room temperature and terminated by filtration through GF/C filter plates (PerkinElmer, Cat. #6005174) presoaked in 0.3% polyethylenimine using the cell harvester (PerkinElmer Filtermate). The plates were washed 3 times by aspirating 30 ml PBS through the plates. Plates were dried in 55° C. oven for 60 min, scintillation fluid was added, and the radioactivity was counted on a Topcount (Packard).
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 429.4, ALogP 3.51, HBA 6, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](C)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)c1.O=C(O)C(F)(F)F
InChIKey: DNUJYLPARVAKJY-PFEQFJNWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 5947 nM (pChEMBL 5.230000019073486)
Descriptors: MW 491.57, ALogP 1.13, HBA 7, HBD 5, PSA 158.71, QED 0.26
Compound (SMILES): CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc(OC)c(F)c2)c2c(N)ncnc21
InChIKey: HTUBTEAYSCSTIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 503.51, ALogP 4.41, HBA 9, HBD 1, PSA 113.74, QED 0.37
Compound (SMILES): O=C(NO)C1CN(Cc2ccc(-c3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(I)cc1
InChIKey: SYLJFIYJRLSNNS-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 577.44, ALogP 3.34, HBA 5, HBD 2, PSA 89.95, QED 0.27
Compound (SMILES): COc1cccc(-c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)c1
InChIKey: IGMILARUILTRDS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 319.32, ALogP 3.12, HBA 5, HBD 1, PSA 88.14, QED 0.8
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)ccc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5ccc(C#CCCCNC[C@@H](O)c6ccc(O)c7[nH]c(=O)ccc67)cc5)c4)cc23)c1
InChIKey: CESHXWXLOJIPHC-VZUYHUTRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B2 using cAMP as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by luminescence method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 849.97, ALogP 7.09, HBA 10, HBD 7, PSA 212.94, QED 0.04
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCC(=O)NO)c3n2)cn1
InChIKey: FYKSINUYVKUXMV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 426.48, ALogP 1.37, HBA 10, HBD 3, PSA 144.31, QED 0.28
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CN2CCOCC2)C(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: YDWZBXZUHFHKEB-VEIFNGETSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 2593 nM (pChEMBL 5.590000152587891)
Descriptors: MW 562.65, ALogP 0.18, HBA 9, HBD 5, PSA 185.17, QED 0.2
Compound (SMILES): Cc1cc(C)c(C)c(OCCN[C@@H]2CCCC[C@H]2O)c1
InChIKey: YEWNKSNLSJWBJJ-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 1006 nM (pChEMBL 6)
Descriptors: MW 277.41, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: YNIAPSNMAZHUHD-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.35, ALogP 3.41, HBA 5, HBD 1, PSA 75.55, QED 0.86
Compound (SMILES): C=CC(c1ccccc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: ZOHOTHWMIQFAAD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) by TR-FRET assay
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.4, ALogP 5.19, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)c2ccccc2n1
InChIKey: ZHCYYVIGKINALS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 508.62, ALogP 5.8, HBA 6, HBD 0, PSA 77.32, QED 0.34
Compound (SMILES): Nc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: SYTZILGHOFIERW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 559.6, ALogP 4.51, HBA 9, HBD 3, PSA 127.3, QED 0.19
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccccc3Cl)c(N)n2)CC1
InChIKey: HPRNFWNEHIBURH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reduction in ERK1/2 phosphorylation by fluorescence based assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.89, ALogP 3.18, HBA 6, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): CC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)c1
InChIKey: RUNSZZKKYYMCPQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 610.57, ALogP 6.2, HBA 9, HBD 3, PSA 148.34, QED 0.18
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(/C=C(\C)CCC=C(C)C)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: XYRHEOIBWUNZMZ-GGRWDMAWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) expressed in Escherichia coli using 5'-FAM/3'-BHQ1 tagged oligonucleotide as substrate by fluorescence assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 507.61, ALogP 6.2, HBA 8, HBD 3, PSA 116.95, QED 0.31
Compound (SMILES): CS[C@@H](Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O
InChIKey: VVTZCIBPJIURIN-QHCPKHFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 451.55, ALogP 2.2, HBA 8, HBD 1, PSA 83.72, QED 0.19
Compound (SMILES): O=S1(=O)CCc2c(CCl)nn(-c3ccccc3Cl)c2O1
InChIKey: ZXXPHLTUKKCBPA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.2, ALogP 2.53, HBA 5, HBD 0, PSA 61.19, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(C)(C)O)c3)nc(N3CCNC[C@@H]3c3ccccc3)c2c1
InChIKey: OHMSSSMHMXZSAX-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 523.64, ALogP 4.69, HBA 9, HBD 2, PSA 105.13, QED 0.33
Compound (SMILES): COc1cc(Nc2ccnc3ccc(S(C)(=O)=O)cc23)cc(OC)c1OC
InChIKey: SCIJMNYAAVTQPT-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 388.45, ALogP 3.41, HBA 7, HBD 1, PSA 86.75, QED 0.69
Compound (SMILES): COc1ccc(CN2CCN([C@H]3CC[C@@H](c4ccccc4)CC3)CC2)cn1
InChIKey: VOUCHUMQQGFYDV-SZPZYZBQSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 expressed in HEK293 cells assessed as reduction in Cd2+ influx by calcium-5 fluorescence dye-based FLIPR assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 365.52, ALogP 3.93, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): CC(C)SCc1cc(=O)c(O)co1
InChIKey: IQJMHCGWAQPALZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 200.26, ALogP 1.99, HBA 4, HBD 1, PSA 50.44, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)NCCNc2cc(-c3[nH]c(-c4ccccc4)nc3-c3cccc(OC)c3)ccn2)cc1
InChIKey: GTTIFCWNATVCBG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 555.66, ALogP 5.21, HBA 7, HBD 3, PSA 118.23, QED 0.19
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1cnc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]cnc2c1
InChIKey: WZFZXMMHHROQQN-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 648.61, ALogP 4.45, HBA 7, HBD 1, PSA 129.22, QED 0.18
Compound (SMILES): Cc1nn(-c2ccc(N)cn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: ZADOITXEYVDAGJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 349.23, ALogP 3.21, HBA 5, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCc3ccccc3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: NCBDJOWVISBJPG-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells assessed down-modulation of CD4 surface expression incubated for 24 hrs by flow cytometry
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 631.82, ALogP 5.31, HBA 6, HBD 0, PSA 96.88, QED 0.26
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(C(F)(F)F)cc1
InChIKey: HKCGJKNZQDBZFT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK-Blue IL-6 cells assessed as secreted embryonic alkaline phosphatase reporter gene expression measured after 20 hrs by microplate reader
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 317.25, ALogP 3.32, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CC(C)c1ccccc1NC(=O)N1CCN(c2ccnc(Cl)n2)CC1
InChIKey: IREQAQROLYGFJC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 7531 nM (pChEMBL 5.119999885559082)
Descriptors: MW 359.86, ALogP 3.61, HBA 4, HBD 1, PSA 61.36, QED 0.85
Compound (SMILES): C=CC(c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: AIWFCANTYRMORD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) by TR-FRET assay
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.43, ALogP 4.9, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): CCCCNC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: DWAHFJICKDNNCV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 402.49, ALogP 5.57, HBA 2, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): C=CC(=O)N1CC(O)(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)C1
InChIKey: DFJYTLMRYODQOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in polyclonal anti-IgM antibody/human IL4-stimulated CD69 cell surface expression on B cells incubated for 16 hrs by FACS analysis
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.56, ALogP 4.42, HBA 5, HBD 3, PSA 111.21, QED 0.33
Compound (SMILES): COc1ccc(CNC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)cc1
InChIKey: CTGUGPJDIVDBMT-RSLCYTJCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 573.82, ALogP 8.91, HBA 4, HBD 2, PSA 67.79, QED 0.19
Compound (SMILES): C=CC(=O)NCCNc1c(NCc2ccc(Nc3ncc(Cl)c(NCc4ccccc4N(C)S(C)(=O)=O)n3)cc2)c(=O)c1=O
InChIKey: OJGKHLLCLKOKDW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 639.14, ALogP 2.8, HBA 11, HBD 5, PSA 174.52, QED 0.07
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccccc2F)nc1C#N
InChIKey: KVQDFPCKXYVWSX-GGAORHGYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 39610 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.63, ALogP 4.91, HBA 5, HBD 2, PSA 101.88, QED 0.43
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1)C1CC1
InChIKey: HIIPQLXWGLFWDM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 490.5, ALogP 5.11, HBA 6, HBD 3, PSA 125.13, QED 0.31
Compound (SMILES): O=C(O)c1csc2cc(N3CCC(F)(COCc4c(-c5ccccc5F)noc4C4CC4)CC3)ccc12
InChIKey: UXHMCHZIXBEVDZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 524.59, ALogP 6.8, HBA 6, HBD 1, PSA 75.8, QED 0.27
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: UXJWKEBWYYWGQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Mus musculus
UniProt: Q62137
Assay: Inhibition of JAK3 in mouse T cells assessed as reduction in IL2-stimulated cell proliferation measured after 72 hrs by MTS assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.47, ALogP 3.85, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): Cc1cc(-c2ccnc(Nc3ccncc3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIKey: MNTGVTWPXKMJCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 458.59, ALogP 5.27, HBA 7, HBD 2, PSA 92.69, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: HDFQSRLNIKIKKG-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.34, ALogP 3.39, HBA 5, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): Cc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOCCCC2
InChIKey: XLIDYKKSRZCFFX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 444.46, ALogP 4.77, HBA 7, HBD 2, PSA 84.85, QED 0.56
Compound (SMILES): Cc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)cc(C)c1C(=O)O
InChIKey: MGYWHESNJLSJPT-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.58, ALogP 6.27, HBA 3, HBD 2, PSA 86.29, QED 0.35
Compound (SMILES): O=c1c2ccc(Cl)cc2oc2ccc(OCCCCCCN3CCCCCC3)cc12
InChIKey: ZWCILIRMPOCMLE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 427.97, ALogP 6.41, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): Cc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1C
InChIKey: XJYYMKNHGJBHHS-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 1384 nM (pChEMBL 5.860000133514404)
Descriptors: MW 267.29, ALogP 3.75, HBA 3, HBD 1, PSA 71.82, QED 0.57
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C(F)(F)F)c1
InChIKey: NUPIGKKRXBENIY-IERDGZPVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.51, ALogP 4.5, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): COc1cc(CN2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)cc(OC)c1
InChIKey: IADCTRNAEFENPN-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.64, ALogP 4.47, HBA 6, HBD 1, PSA 96.38, QED 0.44
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NCC3CCCC3)c2[nH]c1=O
InChIKey: HBAPJJUPCAYXNL-IAGOWNOFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.5, ALogP 1.93, HBA 5, HBD 4, PSA 98.91, QED 0.63
Compound (SMILES): COC[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C(=O)C1(C)COC1
InChIKey: MPLVWQZHSWGGTJ-IFMALSPDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 623.64, ALogP 4.4, HBA 9, HBD 2, PSA 136.97, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)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](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: KSMCQFJKQQJLKJ-UXTPEBOCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1227.45
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: QPAXXWDNMUZINK-DUZNCTGISA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor stably expressed in CHO cell membranes in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: EC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 2863.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PJMXJJSTWAKVGS-XSEWFZHNSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Substrate activity at ENT1 in human BXPC-3 cells assessed as inhibition of cell growth pretreated with ENT1 inhibitor nitrobenzylthioinosine for 5 mins measured after 72 hrs by SRB assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 741.94, ALogP -0.33, HBA 9, HBD 9, PSA 267.86, QED 0.08
Compound (SMILES): C[C@@H]1[C@@H](C)C/C=C(\F)[C@H](COc2ccccn2)N2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: BCIKMFANKPCHDU-DHXFBEKFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Terbium-labeled BIM BH3 peptide binding to MCL1 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 709.28, ALogP 6.07, HBA 8, HBD 1, PSA 101.07, QED 0.35
Compound (SMILES): Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(N)C4)c(Cl)c32)c(F)cc1F
InChIKey: ZHLAKLNFEZYKHL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.78, ALogP 1.88, HBA 7, HBD 3, PSA 127.47, QED 0.57
Compound (SMILES): N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ncccc5c(=O)[nH]4)CC3)CC2)nc1
InChIKey: OQXRCISZYORQBS-GOSISDBHSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.47, ALogP 2.56, HBA 6, HBD 1, PSA 88.91, QED 0.73
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#Cc2ccccc2)cc1O
InChIKey: CGPWZNHNTAXMDQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 296.28, ALogP 1, HBA 4, HBD 3, PSA 99.52, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)(C)C
InChIKey: LYVCSBHAFXNODF-IIHDQUSPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1225.52
Compound (SMILES): CN1C(=O)C2(C(C#N)=C(N)Nc3n[nH]cc32)c2cc(OC(F)(F)F)ccc21
InChIKey: NMUWWNGBUPJBBU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human ecto-5' nucleotidase expressed in COS7 cell membranes assessed as inorganic phosphate release using AMP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 376.3, ALogP 1.69, HBA 6, HBD 3, PSA 120.06, QED 0.7
Compound (SMILES): COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)c2ccccc12
InChIKey: BMEQSJMQLUNMOD-YRNVUSSQSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 = 23820 nM (pChEMBL 4.619999885559082)
Descriptors: MW 320.34, ALogP 4.16, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): Cn1c(-c2csc(N/N=C\c3ccc(Br)cc3)n2)nc2ccccc21
InChIKey: BVCGMXXOJFRERB-JMIUGGIZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using ATF-2 as substrate after 1 hr by radiometric based ELISA
Measurement: IC50 = 406.09 nM (pChEMBL 6.389999866485596)
Descriptors: MW 412.32, ALogP 4.91, HBA 6, HBD 1, PSA 55.1, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3)nn2)c(O)c1
InChIKey: QYFUJHJTPWTUCR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90-alpha (unknown origin) expressed in Escherichia coli BL21 assessed as reduction in ATPase activity in presence of PEP, NADH and ATP by pyruvate kinase/lactic dehydrogenase based coupled enzyme assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 323.4, ALogP 3.7, HBA 5, HBD 2, PSA 71.17, QED 0.77
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: GRDCIXKDANGFSB-UHIISALHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1 by TOGA assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 329.21
Compound (SMILES): CCCCc1c(CC(N)=O)[nH]c2ccc(Cl)cc12
InChIKey: JLOWQOPBSCWQPN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SIRT1 (193 to 741 residues) expressed in Escherichia coli expression system using RHKK(Ac)W-NH2 as substrate measured after 2 hrs by HPLC method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 264.76, ALogP 3.19, HBA 1, HBD 2, PSA 58.88, QED 0.86
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1CCc1ccccc1
InChIKey: VUSUUUQONYSYHL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 315.38, ALogP 3.63, HBA 3, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: UQWXGLUCMNJCLM-HNNXBMFYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 575.98, ALogP 3.57, HBA 6, HBD 2, PSA 119.98, QED 0.39
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCCc3cccc(NC(=O)c4cc5sccc5n4C)c32)cc1
InChIKey: INCFWWZFXGSWFE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 31.26 nM (pChEMBL 7.5)
Descriptors: MW 502.68, ALogP 5.78, HBA 6, HBD 1, PSA 49.74, QED 0.3
Compound (SMILES): CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2-c2ccc(Cl)s2)cc1F
InChIKey: LXFXTPGZJWVCPW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 438.91, ALogP 4.36, HBA 8, HBD 1, PSA 78.15, QED 0.62
Compound (SMILES): COc1ccc(CN2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)cc1OC
InChIKey: BJXOZJSZXDQRHU-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.64, ALogP 4.47, HBA 6, HBD 1, PSA 96.38, QED 0.44
Compound (SMILES): C[C@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: SFXWMPFCFUDTPD-QGZVFWFLSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant human His-tagged KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and measured after 15 mins by ADP-Glo kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 556.61, ALogP 4.17, HBA 7, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): CCCCS(=O)(=O)Nc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIKey: BWJWBAFIXFIBCR-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 375.4, ALogP 2.42, HBA 6, HBD 3, PSA 120.77, QED 0.59
Compound (SMILES): CCc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: GTIVNBPMTWEWRW-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 267.29, ALogP 3.7, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): C[C@](O)(Cn1cc(Br)c(F)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: RJKNGSHMZNYUDQ-AWEZNQCLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at recombinant human PR expressed in COS cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.18, ALogP 3.06, HBA 5, HBD 2, PSA 90.94, QED 0.72
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: KIHBNAPZVSKRKC-IBGZPJMESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 603.05, ALogP 4.75, HBA 4, HBD 2, PSA 101.64, QED 0.45
Compound (SMILES): CC(=O)c1ccc(-c2cnc3c4cccnc4nn3c2)cc1
InChIKey: CGJGTRLHLAPGEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.31, ALogP 3.15, HBA 5, HBD 0, PSA 60.15, QED 0.53
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)C(c1ccccc1)c1ccccc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: YSUUVYCROXGVEE-GKEJWYBXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 753.9, ALogP 4.67, HBA 5, HBD 7, PSA 187.04, QED 0.04
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)cc2)n1
InChIKey: DLEMREKMUNZZRK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 534.65, ALogP 4.2, HBA 9, HBD 2, PSA 135, QED 0.36
Compound (SMILES): CN1CCN(c2cc(-c3n[nH]c4cnc(-c5cnn6c5CCC6)cc34)ccn2)CC1
InChIKey: LCPOUUVUMNHWDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 400.49, ALogP 2.58, HBA 7, HBD 1, PSA 78.76, QED 0.57
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)O2
InChIKey: RTUUWGNYWYQPCL-YMLJOGPASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 562.71, ALogP 1.11, HBA 8, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4cc(Cl)cc(Cl)c4)nn3)cc2)CC1
InChIKey: AXLORHUPGWHWSQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human autotaxin assessed as reduction in LPA production using LPC as substrate after 2 hrs by Rapidfire-MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.4, ALogP 4.64, HBA 6, HBD 1, PSA 70.59, QED 0.52
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2c[nH]c3ccccc23)cc1
InChIKey: ZGKICVFGBMAMHX-VIKBILNGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 702.82, ALogP 6.21, HBA 7, HBD 4, PSA 153.51, QED 0.08
Compound (SMILES): C[C@@H]1Cc2c(c(O)cc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: KVWNKKQAKBRJNT-QKFKETGDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labelled fluormone ES2 from human recombinant GST tagged ER alpha LBD ( 282 to 595 residues) expressed in baculovirus infected insect cells incubate for 20 mins measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.52, ALogP 4.02, HBA 6, HBD 3, PSA 80.31, QED 0.43
Compound (SMILES): N#Cc1ccc(CSC(C(N)=O)C2CCCC2)cc1
InChIKey: WUAKWHAPGJZWCJ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 274.39, ALogP 2.84, HBA 3, HBD 1, PSA 66.88, QED 0.9
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2C)c(C)n1
InChIKey: WNUBJWUBGFXFOH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 4.96, HBA 6, HBD 1, PSA 86.47, QED 0.48
Compound (SMILES): CCN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: NGSZJZCWVNVBQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 249.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.54, ALogP 4.63, HBA 5, HBD 0, PSA 58.81, QED 0.49
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(-c2cccnc2)c1
InChIKey: PHUPMBKAOHPRFE-ZDERHKTGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 553.06, ALogP 5.36, HBA 5, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc3cccs3)cc2)cnn1-c1ccccc1
InChIKey: IQRSUTGHFCSIML-LJAQVGFWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 598.77, ALogP 5.22, HBA 7, HBD 4, PSA 131.14, QED 0.18
Compound (SMILES): C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: SCTASBKVPAEZPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 590.01, ALogP 5.35, HBA 8, HBD 3, PSA 111.72, QED 0.3