lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3cc4cc(CP(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NCc1ccccc1
InChIKey: AZUJWFGZFYXEEO-XCDZTUSXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin)
Measurement: Ki = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 680.7, ALogP 1.94, HBA 6, HBD 7, PSA 224.02, QED 0.14
Compound (SMILES): CC(C)NC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: ZXBJSPIRVMEWST-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 469.52, ALogP 4.6, HBA 7, HBD 3, PSA 129.61, QED 0.38
Compound (SMILES): O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCS(=O)(=O)C3)c12
InChIKey: BNAXSEIHUHETHF-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of human (His8)2-tagged fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS assessed as reduction in F-actin bundling preincubated for 30 mins followed by F-actin addition and measured after 45 mins by Coomassie blue staining-based SDS-PAGE analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 532.41, ALogP 3.56, HBA 8, HBD 1, PSA 115.95, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccc(F)c3)n2)n(C2CCCCC2)n1
InChIKey: WHUCZPDJCNYDDS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 383.43, ALogP 3.13, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(Cc3c[nH]c4c(Cl)cccc34)c(C)c3ccccc32)cc1
InChIKey: KLEFPUAMYPODBJ-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.98, ALogP 6.22, HBA 3, HBD 1, PSA 54.86, QED 0.35
Compound (SMILES): Cc1nc(-c2nc3ccc(Br)cn3c2NC2CCCCC2)c[nH]1
InChIKey: OASUKCFEBKAFRN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 3597 nM (pChEMBL 5.440000057220459)
Descriptors: MW 374.29, ALogP 4.54, HBA 4, HBD 2, PSA 58.01, QED 0.71
Compound (SMILES): COc1ccccc1-c1noc(-c2ccccc2Sc2ccc([N+](=O)[O-])cc2)n1
InChIKey: CXEYZOCQQSNWAM-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 405.44, ALogP 5.47, HBA 7, HBD 0, PSA 91.29, QED 0.31
Compound (SMILES): NC(=O)c1cn2c(n1)-c1cc(C#CC3CCCC3)ccc1C1CC2C1
InChIKey: GPEYCYBTKGGTKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of full length GST-tagged human PRKD1 expressed in Baculovirus expression system using ATP as substrate incubated for 1 to 2 hrs by transcreener ADP assay based fluorescence correlation spectroscopic analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 331.42, ALogP 3.62, HBA 3, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): O=C(Cc1ccc(Oc2ccccc2)cc1)NCCc1ccc(Cl)cc1
InChIKey: GQSMAKBFZOQFNG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 365.86, ALogP 5.03, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XDFIRQCDUWNGSL-OJHYMSTRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 2829.43
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCCNC(=O)/C=C/c1ccc(O)cc1
InChIKey: UZNZJNJAIMYLNV-PWHKKFIBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.42, ALogP 2.45, HBA 4, HBD 4, PSA 98.66, QED 0.43
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)cc1
InChIKey: NVCBPMFWJTWLIJ-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 471.62, ALogP 3.62, HBA 4, HBD 3, PSA 104.37, QED 0.52
Compound (SMILES): O=C(Cc1ccccn1)Nc1nnc([C@@H]2CCC[C@@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)s1
InChIKey: CUPLLOUFPFXVHV-HZPDHXFCSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.64, ALogP 3.98, HBA 10, HBD 2, PSA 135.54, QED 0.36
Compound (SMILES): Nc1cccc(Cl)c1Oc1ccc(CNc2cc(Br)cc(Br)c2)cc1
InChIKey: KCBXJCUJFYYVFI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured at 6 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.6, ALogP 6.85, HBA 3, HBD 2, PSA 47.28, QED 0.39
Compound (SMILES): O=C(N/N=C1\CCc2cccc(O)c21)c1cccc(C(=O)NC2CCCC2)c1
InChIKey: MRAXYXCENGABEQ-HKOYGPOVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 3.14, HBA 4, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): N=C(CCl)NCCNC(=O)NCc1cccc(-c2ccccc2)c1
InChIKey: NGLHWLJAOJUKDB-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC6
Assay: Inhibition of recombinant human 6His-tagged PAD1 assessed as reduction in residual activity preincubated for 15 mins followed by addition of N-benzoylated arginine ethyl ester hydrochloride measured after 15 mins by colder assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 344.85, ALogP 2.96, HBA 2, HBD 4, PSA 77.01, QED 0.27
Compound (SMILES): Cn1ccc2cc(CC(=O)Nc3ccc(-n4c5c(c6ncnc(N)c64)CCC5)cc3)cnc21
InChIKey: KHSBOVVYZUUSPA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 437.51, ALogP 3.56, HBA 7, HBD 2, PSA 103.65, QED 0.45
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2ccc(F)c(F)c2)CC1
InChIKey: MVTXWYHQFDIORX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.49, ALogP 3.81, HBA 6, HBD 1, PSA 81.49, QED 0.6
Compound (SMILES): Cc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)c(C)c1
InChIKey: WQTDYUPWAGHNSS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of N-[2-[(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-N'-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]pentanediamide binding to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by fluorescence polarization binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 610.75, ALogP 4.3, HBA 11, HBD 2, PSA 153.36, QED 0.18
Compound (SMILES): C/C(=C1/c2ccc(Cn3c(C4CC4)nc4cscc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIKey: ZEOQBVHXTQSRRD-ZVHZXABRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of chimeric GAL4-fused human PPARgamma transfected in HEK293EBNA cells measured at 24 hrs after drug treatment by steady-Glo luciferase assay reagent based luminescence assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 500.56, ALogP 5.71, HBA 7, HBD 1, PSA 85.94, QED 0.34
Compound (SMILES): CN(C)c1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCO)C2)c2ccccc12
InChIKey: YGAYNUWZLYCYBB-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 533.68, ALogP 4.74, HBA 6, HBD 2, PSA 73.63, QED 0.3
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4ccc(Cl)cn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIKey: KGFICUFOZDQBTC-TZMCWYRMSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 415.8, ALogP 2.8, HBA 5, HBD 3, PSA 94.14, QED 0.7
Compound (SMILES): Cc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1C
InChIKey: YEWHXHDEAZGIFX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 296.36, ALogP 3.73, HBA 6, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=S)n4ccnc4)C5)ncc3F)cc2n1C(C)C
InChIKey: QDTMPQOORBQFIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 602.72, ALogP 5.12, HBA 10, HBD 1, PSA 92.82, QED 0.25
Compound (SMILES): CCOC(=O)c1cc(C)n2c1-c1cc(OC)c(OC)cc1CC2
InChIKey: SKIRHZNCGAIMAL-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 83500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 315.37, ALogP 3.21, HBA 5, HBD 0, PSA 49.69, QED 0.81
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc(NCc4ccc(F)cc4)nc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: XFJVKNMVYFKSRX-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of recombinant human DNMT1 using biotinylated DNA duplex as substrate measured after 2 hrs in presence of Adomet/[methyl-3H]Adomet by topcount method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.66, ALogP 5.53, HBA 8, HBD 2, PSA 80.77, QED 0.25
Compound (SMILES): O=C(NCc1cc(Br)cc(Br)c1OC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl
InChIKey: DPUOQSOUKAQVHD-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Activation of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incubated for 6 hrs by fluorescence method
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 568.61, ALogP 5.92, HBA 5, HBD 1, PSA 98.54, QED 0.17
Compound (SMILES): Cc1cc(=O)c(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)cn1C
InChIKey: CMPWURKJWNWVAU-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.5, ALogP 4.14, HBA 6, HBD 1, PSA 87.36, QED 0.6
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Br)cc1C(=O)O)c(=O)n2C
InChIKey: MTVFAHPEFYZIQI-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 529.4, ALogP 1.36, HBA 9, HBD 2, PSA 128.38, QED 0.48
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3CCNC3=O)cnc2c1
InChIKey: QUHLEQXQVWNZID-LBPRGKRZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 285.3, ALogP 0.86, HBA 4, HBD 2, PSA 80.32, QED 0.88
Compound (SMILES): O=S(=O)(Nc1nnc(Cl)cc1O)c1cc(Cl)sc1Cl
InChIKey: MYYZURUVQLJGLJ-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.63, ALogP 3, HBA 6, HBD 2, PSA 92.18, QED 0.88
Compound (SMILES): N#Cc1cc(F)cc(NC(=O)Nc2ccc(Cl)cn2)c1
InChIKey: KDANLHLWAYNCMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Inhibition of mGluR8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.69, ALogP 3.39, HBA 3, HBD 2, PSA 77.81, QED 0.89
Compound (SMILES): C=CC(=O)N1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)cc(C(F)(F)F)c2)CC1
InChIKey: UXPQGTSBNIABKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 494.47, ALogP 3.59, HBA 4, HBD 2, PSA 85.51, QED 0.43
Compound (SMILES): O=C1CCN(C(=O)CC2Cc3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: GFHKUDFPTMGZDB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 612.55, ALogP 5.42, HBA 5, HBD 0, PSA 83.99, QED 0.33
Compound (SMILES): COc1ccc([C@@H](c2ccccc2)[S@+]([O-])Cc2cncs2)cc1
InChIKey: ZIRUMFOISHAJDS-WZONZLPQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 343.47, ALogP 4.19, HBA 4, HBD 0, PSA 45.18, QED 0.63
Compound (SMILES): O=C(NO)[C@H]1CCCC1S(=O)(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: CGZRDUIHQAKUEZ-MBIQTGHCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measured over 30 mins by fluorometric assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 414.31, ALogP 4.11, HBA 4, HBD 2, PSA 83.47, QED 0.58
Compound (SMILES): COc1ccc(Cn2cc(C(=O)N/N=C3/C(=O)Nc4ccc(Br)cc43)nn2)cc1
InChIKey: XRQIAUMOJYKBNO-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human recombinant MARK4 expressed in Escherichia coli M15 cells after 2 hrs in presence of [gamma-32-P]ATP by TLC analysis based ATPase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.27, ALogP 2.18, HBA 7, HBD 2, PSA 110.5, QED 0.57
Compound (SMILES): c1ccc(C(CN2CCC(N3CCCCC3)CC2)N2CCN(c3ccccn3)CC2)cc1
InChIKey: SUKZPDAPKWRDON-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 433.64, ALogP 3.9, HBA 5, HBD 0, PSA 25.85, QED 0.69
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)c1
InChIKey: WLCVEDXULNCENI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.56, ALogP 3.81, HBA 10, HBD 2, PSA 119.74, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: PETRJSQHUUZIII-UVSUKJMFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 45487 nM (pChEMBL 4.340000152587891)
Descriptors: MW 2780.38
Compound (SMILES): C=CC(=O)Nc1ccc2nc(NC(=O)NCc3ccc(OC)cc3)sc2c1
InChIKey: XFZXFRVMIVBISB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using prephosphorylated peptide as substrate measured after 30 mins by Kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 3.75, HBA 5, HBD 3, PSA 92.35, QED 0.57
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3ccnc(-c4ccccc4)n3)C2)C1
InChIKey: BFHJEVCILOORMW-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 348.41, ALogP 1.81, HBA 5, HBD 1, PSA 85.15, QED 0.86
Compound (SMILES): O=C(O)COc1ccc(NCc2ccc(Cl)c(-c3ccccc3)c2)cc1F
InChIKey: PZSMXTGVRXJKGG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 385.82, ALogP 5.22, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): CC(=O)N[C@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](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](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C
InChIKey: KXJHDSRGTRCMSO-SRTIQQLMSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1744.98
Compound (SMILES): COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccccc2)s1
InChIKey: FATUPZVCGKFPAN-HDICACEKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 532.65, ALogP 5.54, HBA 8, HBD 3, PSA 91.41, QED 0.29
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(N5CC(N6CCN(C)C(=O)[C@H]6C)C5)cc4)CC3)nn12
InChIKey: CASIXLZFPSAZDF-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 490.61, ALogP 1.87, HBA 9, HBD 0, PSA 82.34, QED 0.54
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc(NCCCn3cccn3)nc(S(C)(=O)=O)n2)cc1
InChIKey: MSIJJXOWLFOYIN-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Binding affinity to CECR2 (unknown origin) by ITC analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 458.59, ALogP 2.58, HBA 9, HBD 1, PSA 102.24, QED 0.33
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(Nc4cccc(F)c4)ccc(c23)C1=O)NO
InChIKey: BBHHBNFCYBGQHQ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC11 (1 to 347 residues) expressed in Baculovirus infected insect cells using RHKK-Ac as substrate by fluorimetric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 435.45, ALogP 4.38, HBA 5, HBD 3, PSA 98.74, QED 0.21
Compound (SMILES): O=C(COc1cccc(Cl)c1)Nc1cccnc1
InChIKey: XYXONTZNRXRUSD-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 310000 nM (pChEMBL 3.509999990463257)
Descriptors: MW 262.7, ALogP 2.75, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CCCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCC1
InChIKey: UVLRQIJLSWXUPM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 341.45, ALogP 4.47, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): COc1c(-c2ccc(O)cc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: JLHDSDFEUSQXHG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.47, ALogP 4.86, HBA 5, HBD 3, PSA 112.93, QED 0.37
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3n[nH]c4nc(-c5ccc(O)cc5)ccc34)cc2)CC1
InChIKey: QKJQZCYLVKQQKT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 413.53, ALogP 4.53, HBA 5, HBD 2, PSA 68.28, QED 0.51
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OCOC(=O)C(C)(C)C
InChIKey: HKTIFVHHZFVXNJ-JWQCQUIFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 667.69, ALogP 3.86, HBA 9, HBD 4, PSA 193.94, QED 0.04
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NLIDLKZRPTUTMX-FPNNDXFKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 781.77, ALogP 3.92, HBA 12, HBD 5, PSA 274.02, QED 0.03
Compound (SMILES): O=C(O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F
InChIKey: SHSKWYPAXJRLNU-CHHVJCJISA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 305.17, ALogP 1.58, HBA 6, HBD 2, PSA 121.9, QED 0.37
Compound (SMILES): Cc1ccc2nc([C@H](Cc3ccccc3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: WEXZHJFDKWPNGP-LJAQVGFWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 516.6, ALogP 6.43, HBA 5, HBD 0, PSA 67.67, QED 0.23
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2ccccc2Br)c1
InChIKey: BFAAZUZJIOIIRB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.28, ALogP 2.94, HBA 4, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3ccsc3)c12
InChIKey: UHZZHGCXZRLJMA-UAPYVXQJSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.62, ALogP 5.09, HBA 7, HBD 3, PSA 106.06, QED 0.36
Compound (SMILES): C#CCNC1CCc2c(OCCc3cc(NC(C)=O)ccc3Cl)cccc21
InChIKey: FVFGDMRABDXHCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 382.89, ALogP 4.13, HBA 3, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): COc1nc(C)cc(C)c1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: RBQWNHCSJJAXOY-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.53, ALogP 5.16, HBA 6, HBD 1, PSA 87.48, QED 0.51
Compound (SMILES): Cc1cnc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c(C)n1
InChIKey: LUKPBHSFDLYBBY-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.49, ALogP 4.54, HBA 6, HBD 1, PSA 91.14, QED 0.6
Compound (SMILES): NCC1(c2cccc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)COC1
InChIKey: WQSBBBAQXNAUEM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 348.33, ALogP 2.87, HBA 4, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: KQZPRUADBWFIMS-WEPQZEQGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1708.99
Compound (SMILES): CCN(CC)CCn1c(Cc2ccc(OC)cc2)nc2cc(C(C)=O)ccc21
InChIKey: DFHRRMKQBCWKFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 4.18, HBA 5, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): Nc1cc(Cl)c2ccccc2n1
InChIKey: WHFKEBBQPCDRND-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 178.62, ALogP 2.47, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): COc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1
InChIKey: WBJBWRASITZUHR-BJMVGYQFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.96, ALogP 4.6, HBA 6, HBD 1, PSA 59.51, QED 0.52
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)C[C@H](C)O)=CC2=O
InChIKey: KAJIEKIVYCNBOJ-DQUVOUFNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of beta5 subunit of 20S proteasome in human erythrocytes using Suc-LLVY-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 460.57, ALogP 2.68, HBA 7, HBD 2, PSA 113.43, QED 0.36
Compound (SMILES): Oc1ccccc1-c1nn2cnnc2s1
InChIKey: PTXDILZCUXIUEL-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 218.24, ALogP 1.56, HBA 6, HBD 1, PSA 63.31, QED 0.67
Compound (SMILES): O[C@H]1CCC[C@@H]1Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: KLRVBQBFDCULDA-ZFWWWQNUSA-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 307.36, ALogP 2.41, HBA 6, HBD 2, PSA 83.82, QED 0.77
Compound (SMILES): COc1ccc(C2=NN(C3CN(c4nc(N)nc5sccc45)C3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: TZSRFHRXKKCOOX-DLBZAZTESA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 490.59, ALogP 3.31, HBA 9, HBD 1, PSA 106.17, QED 0.55
Compound (SMILES): O=C1N(CCO)Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1
InChIKey: LEKWYNAILQLVDO-OZXSUGGESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 412.49, ALogP 3.52, HBA 4, HBD 1, PSA 62.13, QED 0.7
Compound (SMILES): C=CC(=O)NCCCCN(C)c1ccc(C(F)(F)F)c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: JWEUUGOCTALOTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 510.52, ALogP 4.27, HBA 4, HBD 3, PSA 94.3, QED 0.23
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)n2cc[nH]c(=O)c12
InChIKey: RZNRDMSSIKQWGN-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.47, ALogP 3.77, HBA 5, HBD 2, PSA 92.67, QED 0.52
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(F)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: DJPRNIMMTIULHF-QKDODKLFSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 743.1, ALogP 4.71, HBA 6, HBD 4, PSA 142.7, QED 0.13
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)sc2n1
InChIKey: AZOGCTMOKNTHIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 AchR
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.42, ALogP 3.15, HBA 6, HBD 2, PSA 86.47, QED 0.75
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)O
InChIKey: RAFNWGJYLZVXFV-VIFPVBQESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 248.24, ALogP 1.21, HBA 3, HBD 2, PSA 86.71, QED 0.77
Compound (SMILES): CCN(C)c1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1
InChIKey: NVIPRMJCYCQETI-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 416.57, ALogP 5.36, HBA 5, HBD 0, PSA 41.49, QED 0.54
Compound (SMILES): CCC(Oc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)cc1)C(=O)N1CCOCC1
InChIKey: NSRXGGSGKZPAFJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide substrate incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 525.01, ALogP 3.99, HBA 8, HBD 3, PSA 117.71, QED 0.38
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)CCNCc1ccc(O)c2ncccc12
InChIKey: FRMHTXAQVDEITF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.57, HBA 4, HBD 4, PSA 90.04, QED 0.34
Compound (SMILES): O=C(CCc1cn(Cc2ccc(OC(F)(F)F)cc2)nn1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
InChIKey: NRUFGXNJFOYGEN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of N-[2-[(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-N'-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]pentanediamide binding to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by fluorescence polarization binding assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 666.69, ALogP 4.58, HBA 12, HBD 2, PSA 162.59, QED 0.15
Compound (SMILES): Cl.NCc1cc(=O)c2ccc(N3CCCc4ccccc43)cc2o1
InChIKey: UEYNKRXIGXDLHQ-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 in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 306.36, ALogP 3.34, HBA 4, HBD 1, PSA 59.47, QED 0.79
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(C(=O)NCCC(=O)O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: AEBXJYAFHNBUGR-PMERELPUSA-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 710.73, ALogP 3.75, HBA 9, HBD 3, PSA 142.9, QED 0.19
Compound (SMILES): O=c1cc2n(cc1O)CCN(Cc1ccc(Cl)cc1Cl)C2
InChIKey: VSJPXWGMRDILPD-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.19, ALogP 2.88, HBA 4, HBD 1, PSA 45.47, QED 0.92
Compound (SMILES): Cc1ccc(Nc2cc(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)ncn2)cc1
InChIKey: DKLNCUOAEWFPFL-VMPITWQZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 521.63, ALogP 5.58, HBA 7, HBD 4, PSA 111.28, QED 0.2
Compound (SMILES): NC(=O)c1nc(-c2ccc(F)c(C(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: FDOKUBCOHMHXDS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.37, ALogP 3.74, HBA 4, HBD 3, PSA 113.76, QED 0.53
Compound (SMILES): Cc1c(Br)cc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1Br
InChIKey: KFEPVFJQVOMODD-IFRROFPPSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Competitive inhibition of human DNA ligase 1 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.12, ALogP 3.7, HBA 6, HBD 3, PSA 116.86, QED 0.33
Compound (SMILES): Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2cccc(OCCCC(=O)O)c2)n1
InChIKey: KROUHIYUJNRMOF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis
Measurement: Ki = 19.55 nM (pChEMBL 7.710000038146973)
Descriptors: MW 456.93, ALogP 4.22, HBA 7, HBD 3, PSA 133.58, QED 0.37
Compound (SMILES): COc1ccc(-c2nnnn2CCOC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
InChIKey: WCSQOWPNZOZFBQ-QNEVLQDUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 658.93, ALogP 7.91, HBA 8, HBD 1, PSA 99.36, QED 0.25