lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccc(S(N)(=O)=O)c4)cc3s1)CCNC2
InChIKey: CKGJPXGCOMGKSH-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 571.75, ALogP 3.55, HBA 9, HBD 4, PSA 135.44, QED 0.21
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3cnccn3)c2=O)c1
InChIKey: WZGSOUBDHLIGGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(A)/oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 449.78, ALogP 3.61, HBA 7, HBD 1, PSA 109.9, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2cccc(C)c2-c2cccc(NS(C)(=O)=O)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: UKKZGDCNZQWCPL-MIUGBVLSSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 480.54, ALogP 0.36, HBA 8, HBD 5, PSA 154.42, QED 0.38
Compound (SMILES): Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](N)c2ccccc2OCC(=O)O)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: FCQRPNDOVQWCRQ-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 714.67, ALogP 3.92, HBA 11, HBD 2, PSA 166.17, QED 0.12
Compound (SMILES): COc1ccc(N(C(=S)NCCCn2cncc2C)C2CCCC2)cc1OC
InChIKey: ODDRTRGFVYVOTJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 402.56, ALogP 3.92, HBA 5, HBD 1, PSA 51.55, QED 0.53
Compound (SMILES): Oc1cccc2c1CC1c3cc4c(cc3CCN1C2)OCO4
InChIKey: AJIGSTIZSNHTOD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 295.34, ALogP 2.78, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): Cc1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: FNFAJOFEGDWPHR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1684 nM (pChEMBL 5.769999980926514)
Descriptors: MW 242.28, ALogP 2.13, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CC(=O)N[C@H]3CC[C@H](O)CC3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: JFEOTMHLMSEPBP-OPMHRUBESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.54, ALogP 3.52, HBA 6, HBD 3, PSA 119.62, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC)NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@H](C)CC)[nH]5)ccc4c3)cc2[nH]1
InChIKey: ZFSLWZOHYKVMLI-RFWXMVGSSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 805.98, ALogP 7.78, HBA 8, HBD 5, PSA 186.67, QED 0.08
Compound (SMILES): Fc1ccc(Nc2nc(-c3ccncc3)nc3cnccc23)cc1
InChIKey: DOXSGTGNCLDMKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 317.33, ALogP 3.97, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): Cl.Cn1c(CNC(=O)c2cccc(COc3cc(CN)ncn3)c2)cc2ccccc21
InChIKey: GMWFZHUJQFMDSY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 2.94, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3C[C@@H](N)C4(CC4)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: YFGKJLUYBIVEPB-FQRUVTKNSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Fluorescence Polarization Assay: Expression and purification of the BRD4(I) recognition domain: colonies of newly transformed plasmid DNA from E. coli BL21(DE3)-condon plus-RIL cells were cultivated in 50 mL of Terrific Broth medium containing 50 μg/mL kanamycin and 34 μg/mL chloramphenicol at 37° C. overnight (starting culture). The starting culture was then diluted 100-fold in 1 L of fresh TB medium and the cells were grown at 37° C. to an optical density of about 0.8 at  and then the temperature was lowered to 16° C. When the system was equilibrated at 16° C., the optical density at  was approximately 1.2, and protein expression was induced with 0.2 mmol of isopropyl-β-D-thiogalactopyranoside (IPTG) overnight at 16° C. Bacteria were harvested by centrifugation (4000×g, 20 minutes, 4° C.) and stored as a pellet at −80° C. The cells expressing His 6-tagged protein was resuspend in lysis buffer [50 mmol 4-hydroxyethylpiperazineethanesulfonic acid (HEPES), 25° C., pH 7.5, 500 mmol NaCl, 10 mmol imidazole, 5% glycerol and freshly added 0.5 mmol of tris(2-carboxyethyl)phosphine hydrochloride (TCEP) and 1 mmol of phenylmethanesulfonyl fluoride (PMSF)] and lysed at 4° C. using JN 3000PLUS high pressure homogenizer (JNBIO-Guangzhou, China). The lysate was clarified by centrifugation (12,000×g for 1 hour at 4° C.) and applied to a nickel-nitriloacetate agarose column. The column was washed once with 50 mL of wash buffer containing 30 mmol of imidazole. The protein was eluted using imidazole in an elution buffer in a stepwise elution (100-250 mmol imidazole in 50 mmol HEPES, 25° C., pH 7.5, 500 mmol NaCl, 5% glycerol). All fractions were collected and monitored by SDS-polyacrylamide gel electrophoresis (Bio-Rad Criterion TM Precast Gels, 4-12% Bis-Tris, 1.0 mm, from Bio-Rad, CA). After 1 mmol of dithiothreitol (DTT) was added, the eluted proteins were treated with tobacco plaque virus (TEV) protease overnight at 4° C. to remove the His6 tag. The protein was concentrated and further purified by size exclusion chromatography on a Superdex 75 16/60 HiLoad gel filtration column. The samples were monitored by SDS-polyacrylamide gel electrophoresis and concentrated to 8-10 mg/mL with gel filtration buffer, 10 mmol Hepes pH 7.5, 500 mM NaCl, 1 mmol DTT, and used for protein binding assays and crystallization.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 539.68, ALogP 3.92, HBA 7, HBD 1, PSA 100.59, QED 0.54
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nnc4n3CCC4)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JVDWODVBLJNNAP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.48, ALogP 1.07, HBA 9, HBD 1, PSA 119, QED 0.52
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC2(CCCCC2)C1
InChIKey: CGCIXBQTMAQDCE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 328.24, ALogP 4.5, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)CCNC2
InChIKey: HORWWQONCQGVFX-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 409.54, ALogP 4.03, HBA 7, HBD 2, PSA 71.84, QED 0.54
Compound (SMILES): NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2)s1
InChIKey: MVVCTUPBTLEVQL-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 479.61, ALogP 4.13, HBA 6, HBD 3, PSA 119.11, QED 0.43
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(CNC(=O)OC(C)(C)C)cc3)NC(=O)c3cccc(Cl)c3)C2)cc1
InChIKey: KDDYRZZLALLCIW-WNQXLSPZSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 865.37, ALogP 5.57, HBA 9, HBD 3, PSA 177.28, QED 0.18
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4ccccc4)c3=O)cc2F)c1Cl
InChIKey: MPIRVFMBDRVCPI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 500.92, ALogP 5.81, HBA 6, HBD 2, PSA 99.24, QED 0.32
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIKey: UEAAYHPSDGGRQI-ORDFZIBCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full length N-terminal FLAG-tagged PRMT5 (unknown origin)/MEP50 (unknown origin) expressed in baculovirus infected Sf21 insect cells using H4(1-21) peptide SGRGKGGKGLGKGGAKRHRKV as substrate measured after 25 minutes in the presence of [3H]SAM by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.35, ALogP 1.37, HBA 7, HBD 3, PSA 100.63, QED 0.64
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: LYGSZPURNMQRJM-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 505.58, ALogP 4.28, HBA 7, HBD 2, PSA 105.04, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccsc1)N1CCCC1
InChIKey: KOQUCVOBYNEOCX-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 265.42, ALogP 3.86, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): C/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(C#CCOc3ccccc3)c3c(N)ncnc32)C1
InChIKey: VQTMVCGQZMIGPF-SSTYJNOGSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length human N-terminal GST-fused BTK (2 to 659 residues) expressed in baculovirus expression system using biotin-labelled peptide as substrate measured after 50 mins by TR-FRET assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 441.5, ALogP 2.47, HBA 8, HBD 1, PSA 122.95, QED 0.37
Compound (SMILES): CCc1nc(N)nc(N)c1N1CCN(c2cccc(-c3ccccc3)c2)CC1
InChIKey: VJHHRKVMEXTRRO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.49, ALogP 3.2, HBA 6, HBD 2, PSA 84.3, QED 0.73
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4[nH]ncc4C3)c2C)n1
InChIKey: PJQYPMCGOOJURM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.36, ALogP 0.49, HBA 6, HBD 2, PSA 112.56, QED 0.71
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: HNJGIINTXRYWAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.49, ALogP 4.04, HBA 5, HBD 2, PSA 96.85, QED 0.42
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccccc5)cc4F)c12)CCC3
InChIKey: CQYDVAQQGVDXTH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 401.45, ALogP 3.81, HBA 5, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): C=Cc1cc(C(=O)O)cc2c1CCc1c-2ccc(O)c1C
InChIKey: QCLRWEPKGXPRKB-UHFFFAOYSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: Inhibition of OAT3 (unknown origin) expressed in HEK293 cells assessed as reduction in 6-CF uptake measured after 5 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.32, ALogP 3.81, HBA 2, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): CC(C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N3CCOCC3)cc2)n1
InChIKey: YMNKISWXJOBEFZ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 480.57, ALogP 4.2, HBA 7, HBD 0, PSA 76.38, QED 0.44
Compound (SMILES): Cc1c(N2CCc3ccccc3C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: UPNNWBGWNLLCLC-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 502.57, ALogP 3.91, HBA 6, HBD 1, PSA 73.26, QED 0.43
Compound (SMILES): O=C(NCc1c(F)cccc1F)c1ccc(NC(=O)c2cc3ccc(Cl)cc3s2)c(C(=O)O)c1
InChIKey: MCBFPKKRNYVSDS-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 500.91, ALogP 5.71, HBA 4, HBD 3, PSA 95.5, QED 0.32
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)sc1Cl
InChIKey: UWEOLGYXVVCAOI-MEDUHNTESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 222.2 nM (pChEMBL 6.650000095367432)
Descriptors: MW 471.36, ALogP 4.61, HBA 5, HBD 2, PSA 58.95, QED 0.58
Compound (SMILES): CC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: QAIGMMZFVFIOOP-VBQJREDUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 440.55, ALogP 2.38, HBA 9, HBD 1, PSA 102.99, QED 0.63
Compound (SMILES): CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: DEBVNRXWDWZPCH-XBZUMIDTSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 825.91, ALogP 1.63, HBA 9, HBD 5, PSA 206.79, QED 0.25
Compound (SMILES): N#Cc1ccc2c([C@H](CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIKey: ZQTJTBWIFLKGEE-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHOK1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55940 addition and measured after 90 to 180 mins by PathHunter assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.44, ALogP 6.85, HBA 2, HBD 1, PSA 39.58, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: GKWZYIFBDOSDOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 478.31, ALogP 4.18, HBA 4, HBD 4, PSA 111.69, QED 0.42
Compound (SMILES): CC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C(C)C)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: HWRNBLKSZLPZJX-KOSLULIRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 865.14, ALogP 9.95, HBA 8, HBD 2, PSA 124.6, QED 0.12
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1
InChIKey: XVPZUTLCRIKWJI-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topo2alpha incubated for 30 mins by SYBR safe DNA stain based decatenation assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 473.55, ALogP 5.1, HBA 7, HBD 2, PSA 85.49, QED 0.38
Compound (SMILES): N#Cc1c(N)nc(SCc2cccc(C(=O)O)c2)c(C#N)c1-c1ccco1
InChIKey: NXBXTZDBNPJDJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inverse agonist activity at human A1AR expressed in CHO cells assessed as increase in forskolin-stimulated cAMP production by alphascreen assay
Measurement: EC50 = 8.92 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.4, ALogP 3.66, HBA 7, HBD 2, PSA 136.93, QED 0.64
Compound (SMILES): Oc1cccc(-n2cnc3cnc(-c4ccoc4)nc32)c1
InChIKey: ZCVOROMZESYPMY-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 278.27, ALogP 2.78, HBA 6, HBD 1, PSA 76.97, QED 0.61
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4ccc(C#N)cc4)CC3)cc2oc1=O.Cl
InChIKey: MQPMZOFJFHCXIM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 4.57, HBA 5, HBD 0, PSA 66.47, QED 0.58
Compound (SMILES): NC(=O)C1CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1
InChIKey: JSOMOZXPIOLBHE-UHFFFAOYSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.27, ALogP 2.89, HBA 6, HBD 2, PSA 111.02, QED 0.7
Compound (SMILES): CC1=C(/C=C\C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-APEUKWGDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha (unknown origin) by Alpha Screen assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2cccc(C#N)c2)s1
InChIKey: AGGFXGBQARTACI-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.37, ALogP 3.12, HBA 5, HBD 1, PSA 75.01, QED 0.83
Compound (SMILES): C[C@@H]1CCN(C)C(=O)C[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)CN2C(=O)[C@H](CCc3ccccc32)NC(=O)C[C@H](Cc2ccc(Cl)cc2)N1
InChIKey: UGHDPWZRELJRPY-BCIKFTALSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal his6-tagged human recombinant Mcl-1 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 727.13, ALogP 5.37, HBA 5, HBD 3, PSA 110.85, QED 0.34
Compound (SMILES): COCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1
InChIKey: YHWIXJJKBYNUQE-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.58, ALogP 5.07, HBA 7, HBD 2, PSA 102.6, QED 0.41
Compound (SMILES): N#CCC(=O)Nc1nnc(-c2cccnc2)o1
InChIKey: FSYXVZUOCPPOET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 13080 nM (pChEMBL 4.880000114440918)
Descriptors: MW 229.2, ALogP 0.98, HBA 6, HBD 1, PSA 104.7, QED 0.84
Compound (SMILES): C[C@H]1CNc2cc(-c3cc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)ccc2C(=O)N1
InChIKey: CKEQPTFKPJOWER-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 463.56, ALogP 2.98, HBA 6, HBD 4, PSA 126.21, QED 0.46
Compound (SMILES): C#CCOc1ccc([N+](=O)[O-])cc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: VJBAVQLHOWUBHZ-XDHOZWIPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5752 nM (pChEMBL 5.239999771118164)
Descriptors: MW 373.39, ALogP 1.87, HBA 6, HBD 1, PSA 124.89, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: DARYAQGZPXDVPC-IUBDYMRUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1698.95
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(OC)ccc2[nH]1
InChIKey: ADIUJMKHFVRRLD-KLJDGLGGSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 646.65, ALogP 2.15, HBA 8, HBD 6, PSA 213.22, QED 0.1
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1ccc(OC(F)(F)F)cc1
InChIKey: NGLHKYJFKPIIQL-AJXHCZCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 535.65, ALogP 7.82, HBA 5, HBD 0, PSA 57.12, QED 0.28
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4ccc(NCC5CCOCC5)nc4)c3C2)cc1C
InChIKey: BPSGDTCNRHWJQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 446.56, ALogP 3.65, HBA 8, HBD 1, PSA 85.29, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1C(F)(F)F
InChIKey: UYXQGEFSHLNDGZ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 401.39, ALogP 5.19, HBA 4, HBD 1, PSA 68.02, QED 0.66
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCN(C(C)=O)CC4)cc3n2)cc1Cl
InChIKey: ZLVQFRAGYGVHFS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 486.02, ALogP 3.66, HBA 7, HBD 0, PSA 62.55, QED 0.45
Compound (SMILES): Cc1c(C(=O)N2CCC(CC#N)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HXRRENDHTSDWOK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 365.4, ALogP 1.28, HBA 7, HBD 1, PSA 112.08, QED 0.75
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H]1Cc1ccccc1
InChIKey: BHJRNQHHESSIHC-AZGOUGITSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 778.99, ALogP 5.44, HBA 8, HBD 2, PSA 134.35, QED 0.11
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C#N)cc21
InChIKey: BSNPBTKLUOUUMZ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.43, ALogP 4.21, HBA 4, HBD 1, PSA 61.84, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCCCO[N+](=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: VPZBWUSEDZAABB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human full-length ERalpha expressed in non-human mammalian expression system assessed as inhibition of 17beta-estradiol-induced response measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.52, ALogP 5.71, HBA 5, HBD 0, PSA 86.51, QED 0.16
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=C\c6ccc([N+](=O)[O-])cc6)/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: CFOXWWFVUMYJGM-MJCYJTEASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 643.87, ALogP 8.17, HBA 5, HBD 4, PSA 154.7, QED 0.09
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(O)c3)cc2)ccc1N
InChIKey: FGTCDOQAINTJHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF V600E mutant catalytic domain (416 to 766 residues) expressed in baculovirus expression system using human His6-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [33P-gamma]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 377.4, ALogP 3.38, HBA 5, HBD 4, PSA 113.68, QED 0.51
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccc(F)cc34)C1)CCCC2
InChIKey: SIBAMPHTYYJSCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 532.64, ALogP 5.43, HBA 5, HBD 1, PSA 63.03, QED 0.32
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@@](O)(CC)CC1
InChIKey: IBUKZWFJDDXRON-FVQXVRMNSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell growth incubated for 2 days by alamar blue dye based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 578.81, ALogP 3.9, HBA 9, HBD 4, PSA 122.88, QED 0.35
Compound (SMILES): Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(Cl)cc4Cl)CCC(F)(F)CC3)CC2)nn1
InChIKey: VRTBBQAUFBOYLM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 551.45, ALogP 2.81, HBA 7, HBD 1, PSA 100.43, QED 0.59
Compound (SMILES): c1ccc(CC(Cn2ccnn2)c2ccccc2)cc1
InChIKey: YWURNNACEZGBDY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 using DBF as substrate measured after 1 hr by fluorescence assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 263.34, ALogP 3.3, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1
InChIKey: BRWJSJFJAQUNOL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 423.79, ALogP 6.33, HBA 2, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): CCCCOc1ccc(-c2nnn(CC(=O)Nc3c(C)ccc4ccccc34)n2)cc1
InChIKey: IWGDWZCXISBDLZ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 415.5, ALogP 4.62, HBA 6, HBD 1, PSA 81.93, QED 0.42
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@@H](c3ccccc3C(F)(F)F)OCC4)cc12
InChIKey: ZOVFQRDNBWHWDZ-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 438.41, ALogP 5.05, HBA 5, HBD 1, PSA 75.86, QED 0.49
Compound (SMILES): CC(NC(=O)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIKey: SCGYAPQSKKNJKE-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 607.88, ALogP 7.63, HBA 4, HBD 4, PSA 124.18, QED 0.15
Compound (SMILES): COCCn1c(=O)n(CC2(c3ccccc3)CC2)c(=O)c2c(C)csc21
InChIKey: JBLFEMHMBGVBBW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.47, ALogP 2.91, HBA 6, HBD 0, PSA 53.23, QED 0.67
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@@H](C(=O)N4CCOCC4)CC3)ccc2n1
InChIKey: YJWXSDFOGANZBM-RLLQIKCJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.62, ALogP 5.84, HBA 6, HBD 2, PSA 93.37, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Nc2sc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)O)cc1
InChIKey: FJJNLLDYILXSPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using T19-Cy5 labeled 23-mer DNA/T2-TAMRA labeled 63-mer DNA as primer/template assessed as inhibition of dNTP incorporation into primer/template
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 464.33, ALogP 6.02, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(CC#N)nc34)CC2)CC1
InChIKey: RPGMSHCJIWHISY-IRJFHVNHSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 expressed in Escherichia coli
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 504.6, ALogP 2.68, HBA 11, HBD 2, PSA 137.12, QED 0.52
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CC(=O)NC2CCN(Cc3ccccc3)C2)CC1
InChIKey: PVTOPRSOMIQYRX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 498.67, ALogP 4.09, HBA 5, HBD 1, PSA 48.05, QED 0.48
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(Br)c3c(N)ncnc32)C1
InChIKey: MACLJRDGXVTVHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 351.21, ALogP 1.52, HBA 6, HBD 1, PSA 89.93, QED 0.83
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: JOORNLXAAOZDNT-DAVSBLIESA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 777.88, ALogP -3.65, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): Clc1ccc(C(CN2CCN(c3cnccn3)CC2)NCc2ccccn2)cc1
InChIKey: OIPBWRGMFWMOFL-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.94, ALogP 3.18, HBA 6, HBD 1, PSA 57.18, QED 0.65
Compound (SMILES): Cc1n[nH]cc1-c1nc(NC2(CO)CCC2)c2ccncc2n1
InChIKey: RZIMAHVXUWVICF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.36, ALogP 2.05, HBA 6, HBD 3, PSA 99.61, QED 0.68
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc(C(=O)NC5CC5)c4)cc3)CC2)cc1
InChIKey: MUCFYQFETABRSU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 613.74, ALogP 4.75, HBA 8, HBD 1, PSA 113.84, QED 0.27
Compound (SMILES): CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: GBLBJPZSROAGMF-RWYJCYHVSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 533.61, ALogP 4.2, HBA 9, HBD 3, PSA 135.53, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: PIHNEMPAALDULR-GPJHCHHRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP AlphaScreen assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 655.76, ALogP -2.83, HBA 8, HBD 12, PSA 311.97, QED 0.04
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2ccccc2F)c1
InChIKey: FSAWUFHOEMSZFI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 370.41, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): N#CC1CC1c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: FPOXQQCJBCFJPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 381.44, ALogP 3.31, HBA 5, HBD 2, PSA 104.69, QED 0.72
Compound (SMILES): N#CC1=C(N)OC(c2ccccc2)=CC1c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
InChIKey: FVYHTJOFZUDSPQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 522.61, ALogP 6.97, HBA 6, HBD 1, PSA 86.09, QED 0.25
Compound (SMILES): CC(=O)N1CC2CC(c3ccc(CCOc4ccccc4Cl)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2
InChIKey: WQJNVOGUHZGQRT-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 558.12, ALogP 5.01, HBA 4, HBD 1, PSA 61.88, QED 0.4
Compound (SMILES): OCCC(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: IAZHZBCGXPBBTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 349.32, ALogP 2.81, HBA 6, HBD 2, PSA 83.82, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: DYQASGXEZLWGBT-KYWCHSSTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of full length delta opioid receptor (unknown origin) assessed as increase in beta arrestin 2 recruitment
Measurement: EC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 619.72, ALogP 0.36, HBA 8, HBD 7, PSA 228.46, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCC(C2CCCCC2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: PLWFGVRFZQSLKE-AWCWXBSOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 684.88, ALogP 5.76, HBA 6, HBD 3, PSA 165.66, QED 0.09
Compound (SMILES): Cc1c(C(=O)Nc2ccc3ccccc3n2)sc2c(-c3cccnc3)cccc12
InChIKey: WSEMGLRCCMGWLC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human MOLT4 cell-derived PDE10A using [3H]cAMP as substrate measured after 2 hrs in presence of rolipram/milrinone by topcount method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.49, ALogP 6.07, HBA 4, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): CC1CC(=O)C(C(=O)c2cccc(OCc3ccc(Br)cc3)c2)=C(O)C1
InChIKey: PMXILUXYAGRBRG-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 415.28, ALogP 5.02, HBA 4, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): NCc1cc2cc(-c3ccc(F)cc3)ccc2[nH]1
InChIKey: JMQXFGLDHYLEPU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 240.28, ALogP 3.43, HBA 1, HBD 2, PSA 41.81, QED 0.71