lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)cc1C(N)=O
InChIKey: ZZTOGTBTPJGXNS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.45, ALogP 3.25, HBA 4, HBD 3, PSA 114.28, QED 0.6
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2ncnn2)C1
InChIKey: CHKPVFWCKNMZBQ-RHSMWYFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 403.45, ALogP 2.31, HBA 8, HBD 0, PSA 109.82, QED 0.66
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(Cl)cc2)C2=C(CCCC2=O)O3)cc1
InChIKey: HIHHNVQZVZXERP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 433.9, ALogP 5.41, HBA 6, HBD 1, PSA 73.34, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CO)[C@@H](C)CC)C(=O)NC
InChIKey: WOUZFXBGAOJUKG-ZCMKTZCQSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1358.56
Compound (SMILES): COc1ccc(C2(C)CCCc3nc(SCc4c(F)cccc4F)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: NQWSMZHQGAAYOL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 524.61, ALogP 7.24, HBA 5, HBD 0, PSA 36.28, QED 0.24
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)N(CCCCCNC(=O)CNC(=O)c3ccc(Nc4ccc([N+](=O)[O-])c5nonc45)cc3)C2=O)cc1
InChIKey: ZNRJVBGOICLUDW-ITYLOYPMSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 657.71, ALogP 5.19, HBA 11, HBD 3, PSA 189.67, QED 0.07
Compound (SMILES): NP(=O)(OCCCCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
InChIKey: GQKBKXCKNKSJGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 605.3, ALogP 6.55, HBA 6, HBD 2, PSA 102.6, QED 0.11
Compound (SMILES): CCCCCOP(=O)(OCCCCC)Oc1ccccc1
InChIKey: XGERJGRFYKEESL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 314.36, ALogP 5.59, HBA 4, HBD 0, PSA 44.76, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: DCWWCTSCXLTWIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 4322 nM (pChEMBL 5.360000133514404)
Descriptors: MW 357.42, ALogP 4.89, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc6c(c5)OCO6)cnc34)cccc2c1
InChIKey: JCTJRDCMJZWTNM-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 674.76, ALogP 6.9, HBA 10, HBD 2, PSA 120.9, QED 0.16
Compound (SMILES): CCCCCCCCCC[C@@H]1C[C@]2(CCCO2)NC(=N)N1
InChIKey: NODTXKHXBIVQCH-NVXWUHKLSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Antagonist activity at human Nav1.2 expressed in HEK293T cells assessed as inhibition of VTD-induced sustained current by whole cell patch clamp method relative to control
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 295.47, ALogP 3.91, HBA 2, HBD 3, PSA 57.14, QED 0.57
Compound (SMILES): CCn1c(C#N)ccc1-c1ccc(O)cc1F
InChIKey: JOKSTUOBIDRFAU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 127.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 230.24, ALogP 2.89, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): CC(C)(C)SC[C@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: ZIAMUXVOAZMOPT-HXUWFJFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 453.61, ALogP 4.45, HBA 5, HBD 2, PSA 82, QED 0.35
Compound (SMILES): O=C(O)c1cc(C2C=C(C(F)(F)F)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)ccc1Cl
InChIKey: VSZLEBXMTKMRIH-BOPFTXTBSA-N
Target: ERO1-like protein alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q8R180
Assay: Inhibition of GST-SMT3-tagged mouse ERO1alpha (23 to 464 residues) expressed in Escherichia coli rosetta (DE3) using reduced thioredoxin as substrate by Amplex red fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 458.82, ALogP 6.54, HBA 3, HBD 1, PSA 67.51, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2F)cc1
InChIKey: GDTAIGKUWXKNOH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 329.37, ALogP 3.75, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): Cc1nc2c(N3CCOCC3)ncnc2n1Cc1ccc(-c2cnc3[nH]ncc3c2)cc1
InChIKey: ZFQDRMAPFWLZJT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 426.48, ALogP 2.96, HBA 8, HBD 1, PSA 97.64, QED 0.47
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1C
InChIKey: RXSXHCNTLOATRW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 471.94, ALogP 3.96, HBA 7, HBD 3, PSA 108.06, QED 0.5
Compound (SMILES): CC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21
InChIKey: VRLCIBSXFDPHOV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 511.5, ALogP 3.82, HBA 9, HBD 1, PSA 130.29, QED 0.37
Compound (SMILES): O=C(O)CC1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)OC1
InChIKey: LFHXTDBDALXSLW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 474.48, ALogP 4.88, HBA 5, HBD 2, PSA 91.34, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: NHUIKRQBPKKGGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 636.76, ALogP 3.33, HBA 10, HBD 2, PSA 128.83, QED 0.33
Compound (SMILES): C#CCN1CCN(C(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1
InChIKey: MQIACUGYVWHSCU-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.54, ALogP 3.56, HBA 3, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: GAGSUJFFXBSIDN-RGENBBCFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 334.22, ALogP 0.36, HBA 7, HBD 5, PSA 184.22, QED 0.27
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: ARFXMDAGWKFAIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 333.37, ALogP 2.18, HBA 4, HBD 3, PSA 118.36, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)OCC4CCCO4)cc3)ncc2Cl)c1
InChIKey: OSIQOYHWQMYZJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 523.98, ALogP 4.84, HBA 9, HBD 3, PSA 123.7, QED 0.24
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#CCN3CCC(C4CC(F)(F)C4)CC3)c2c(=O)n1-c1ccccc1
InChIKey: RYJITPTUCJJUHY-LJAQVGFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 620.71, ALogP 5.08, HBA 9, HBD 1, PSA 116.96, QED 0.31
Compound (SMILES): Cl.NCCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: PRWUMFORTGOBDM-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.7, ALogP 6.97, HBA 5, HBD 1, PSA 74.82, QED 0.21
Compound (SMILES): O=CCCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21
InChIKey: WDOJMSYXZBGLSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 378.52, ALogP 4.71, HBA 3, HBD 1, PSA 51.1, QED 0.56
Compound (SMILES): Cc1ccc(OCc2nnc3sc(-c4cccnc4)nn23)cc1
InChIKey: CCNPSPXWWILOQU-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 323.38, ALogP 3.14, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): O=C1C=C(Oc2ccc(F)cc2)c2ccccc2C1=O
InChIKey: ZXQYKOKVBATKRZ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 182.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 268.24, ALogP 3.01, HBA 3, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)nc1Cl
InChIKey: FGUUNZVMTXKKDT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 364.28, ALogP 3.78, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CSCC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: NFFFRNVSWUATIJ-INIZCTEOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.42, ALogP 3.6, HBA 3, HBD 1, PSA 41.46, QED 0.94
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@H](O)C3COC3)c(Cl)c2C1=O
InChIKey: HOFBNXGXIBQPDO-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 453.32, ALogP 2.88, HBA 5, HBD 2, PSA 91.86, QED 0.73
Compound (SMILES): Oc1ccc2nonc2c1
InChIKey: YTXFOSVCYYHADT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 199526.23 nM (pChEMBL 3.700000047683716)
Descriptors: MW 136.11, ALogP 0.93, HBA 4, HBD 1, PSA 59.15, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C)C(=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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(N)=O
InChIKey: RQZHKEFEFWSLOK-PHNIDTBTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1119.35
Compound (SMILES): Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc4ccccc4c3)c12
InChIKey: WRYJHTYXYDBSCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR phosphorylation in human A431 cells preincubated for 60 mins followed by EGF induction measured after 10 mins by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.44, ALogP 4.58, HBA 5, HBD 3, PSA 93.61, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cnc(C)cc4o3)NC(=O)NC1=O)C2
InChIKey: NVQHNUJHJUWXLB-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 406.4, ALogP 1.84, HBA 6, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): Cc1nn2c(O)cc(C3CCN(C(=O)OCc4ccccc4)CC3)nc2c1-c1ccc(Cl)cc1
InChIKey: AAUMHOWAFCZIFJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Agonist activity at mouse TRPC6 expressed in HEK293 cells co-expressing Gq11-PLCbeta fused M5 receptor assessed as increase in intracellular calcium level measured for 2.5 mins by Fluo-8-AM dye-based fluorescence assay
Measurement: EC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 476.96, ALogP 5.58, HBA 6, HBD 1, PSA 79.96, QED 0.42
Compound (SMILES): O=C(Nc1ccc2nc([S+]([O-])Cc3ccc(Cl)cc3)sc2c1)c1ccccc1C(=O)N1CCOCC1
InChIKey: NFSIXUUHGXFBGJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at HA tagged GPR35a (unknown origin) expressed in human U2OS cells co-expressing GFP-fused beta arrestin-2 assessed as inhibition of zaprinast induced effect
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 540.07, ALogP 4.98, HBA 6, HBD 1, PSA 94.59, QED 0.35
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(C#CCCCC(=O)N3CCCC3)c2c(=O)n1-c1ccccc1
InChIKey: ZKNJZOFGGQYXQG-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 6.73 nM (pChEMBL 8.170000076293945)
Descriptors: MW 575.68, ALogP 3.92, HBA 10, HBD 3, PSA 168.84, QED 0.21
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12
InChIKey: NPFLYKNCEWYOLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 325.75, ALogP 4.21, HBA 4, HBD 0, PSA 63.23, QED 0.68
Compound (SMILES): Cc1nn2c(O)cc(C3CCN(C(=O)OCc4ccccc4)CC3)nc2c1-c1ccc(F)cc1
InChIKey: DQKIDQKOAUUVAT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Agonist activity at mouse TRPC6 expressed in HEK293 cells co-expressing Gq11-PLCbeta fused M5 receptor assessed as increase in intracellular calcium level measured for 2.5 mins by Fluo-8-AM dye-based fluorescence assay
Measurement: EC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 460.51, ALogP 5.07, HBA 6, HBD 1, PSA 79.96, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc3nc(NC(C)C)nc(N[C@H]4CC[C@H](NC(=O)C5CCCN(C)C5)CC4)c3c2)c1
InChIKey: YRVRESGEKGDZKO-FBQBJMIQSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 530.72, ALogP 5.31, HBA 7, HBD 3, PSA 91.41, QED 0.36
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)NCCOc1ccc2oc(=O)ccc2c1
InChIKey: HREFIMOFGJMXJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 442.47, ALogP 3.51, HBA 6, HBD 1, PSA 90.54, QED 0.27
Compound (SMILES): O=Cc1cnn2ccc(NC(=O)CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: PMBZPLQKUNCRDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 460.37, ALogP 3.99, HBA 6, HBD 1, PSA 69.95, QED 0.54
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OCC
InChIKey: ANRHAHDNSHVKNW-ARNRTBJWSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue cells assessed as induction of NF-kB transcriptional activity after 18 hrs by SEAP reporter gene assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 583.64, ALogP 1.65, HBA 9, HBD 4, PSA 169.36, QED 0.17
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cc(OCCCS(=O)(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC.N
InChIKey: LMCLZDDAMNYNMJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 623.68, ALogP 6.02, HBA 9, HBD 1, PSA 103.12, QED 0.11
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)NO)c1)NO
InChIKey: OYKBQNOPCSXWBL-SNAWJCMRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 222.2, ALogP 0.32, HBA 4, HBD 4, PSA 98.66, QED 0.34
Compound (SMILES): COc1nn(C)c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: WEUWVPFLKDUZFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 388.24, ALogP 2.48, HBA 7, HBD 1, PSA 99, QED 0.74
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: PWUZQNSVKIKWNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 421.93, ALogP 3.42, HBA 5, HBD 0, PSA 45.55, QED 0.65
Compound (SMILES): CCn1c(=O)c(-c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: VXZNSGISEVDURJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 295.3, ALogP 2.99, HBA 5, HBD 0, PSA 78.03, QED 0.55
Compound (SMILES): Cc1cc(Cl)cc(C(=O)N2CCc3oc(-c4ccc(F)cn4)nc3C2)c1
InChIKey: NMKCKZQPMUTSIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 2 mins followed glutamate addition measured by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 371.8, ALogP 4.04, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)[C@@H](N)Cc4ccccc4)ccc2C)C3)ccc1C
InChIKey: OMQHDTJIWDZYOI-SANMLTNESA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.69, ALogP 5.05, HBA 7, HBD 4, PSA 145.58, QED 0.2
Compound (SMILES): Cc1cc(NC2CCN(CCC(N)=O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: LTSNCDRMCFISRZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 555.78, ALogP 2.03, HBA 11, HBD 5, PSA 150.94, QED 0.18
Compound (SMILES): O/N=c1\cc(-c2cnc3ccccc3c2)oc2ccccc12
InChIKey: ARRMBCFAIUOQDM-CAPFRKAQSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.31, ALogP 3.94, HBA 4, HBD 1, PSA 58.62, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2cccc3ncccc23)cc1
InChIKey: QJVVGGNMEWIDAP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 307.31, ALogP 2.61, HBA 4, HBD 3, PSA 91.32, QED 0.51
Compound (SMILES): O=C(Nc1cccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)c1)c1ccc(F)cc1
InChIKey: WYMLZFXCHBHPFB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 506.6, ALogP 5.01, HBA 7, HBD 2, PSA 75.72, QED 0.33
Compound (SMILES): CN1CCN(c2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5)c4)cnc3c2)CC1
InChIKey: GKQAYGLKUNTBDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 441.54, ALogP 3.43, HBA 6, HBD 1, PSA 76.1, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnn([C@@H](C)c5ccc(F)cc5)c4c3c2)ccn1
InChIKey: DBFPRZJVPTXHSY-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 383.43, ALogP 5.1, HBA 5, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: NSJRWYIDNGIKQG-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 469.53, ALogP 3.39, HBA 6, HBD 0, PSA 69.64, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: YLPRMWFQNIEVDO-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 392.51, ALogP 3.12, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): O=C(Nc1ncc(Cl)s1)[C@H](CC1CCOCC1)n1cc(S(=O)(=O)C2CC2)cn1
InChIKey: CFAZNSRHYWJWBC-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.97, ALogP 2.93, HBA 8, HBD 1, PSA 103.18, QED 0.7
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(OC)C3CCOC3)c(Cl)c2C1=O
InChIKey: AZFROWZIMGUVBM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 481.38, ALogP 3.92, HBA 5, HBD 1, PSA 80.86, QED 0.68
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)Nc3ccccc3C(=O)OC)nc2c1
InChIKey: NOTMKVYROJWYEQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 385.45, ALogP 3.48, HBA 6, HBD 2, PSA 93.31, QED 0.48
Compound (SMILES): Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: FGAHWCREJZNLBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 635.77, ALogP 3.54, HBA 10, HBD 2, PSA 108.1, QED 0.32
Compound (SMILES): Cl.O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NMPUWJFHNOUNQU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000572aCl NR1H2
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3ncc(/C=N/O)c3c2)CC1
InChIKey: BZCYPHOOPXOADD-XIEYBQDHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 423.52, ALogP 3.13, HBA 8, HBD 1, PSA 74.83, QED 0.25
Compound (SMILES): COc1ccc(N(C=O)Cc2cnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIKey: VFVLNAMMWUSMFS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 21750 nM (pChEMBL 4.659999847412109)
Descriptors: MW 530, ALogP 6.28, HBA 6, HBD 0, PSA 56.59, QED 0.18
Compound (SMILES): Cl.Cl.NC(N)=N/C(N)=N/Cc1ccc(Cl)cc1
InChIKey: KJRIOEYVFBUFTA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 225.68, ALogP 0.43, HBA 1, HBD 3, PSA 102.78, QED 0.5
Compound (SMILES): CCN(Cc1cccs1)C(=O)COc1ccc2c(c1)COC2
InChIKey: MGCZEZORMOGFLY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 317.41, ALogP 3.21, HBA 4, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccccc4)C3)c(N)c2c1C
InChIKey: RHWRDZLHGWHSHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.45, ALogP 2.51, HBA 6, HBD 2, PSA 84.14, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)cc1
InChIKey: FZRRCYPOZGFGPE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric method
Measurement: IC50 = 18220 nM (pChEMBL 4.739999771118164)
Descriptors: MW 493.6, ALogP 5.04, HBA 8, HBD 1, PSA 98.48, QED 0.3
Compound (SMILES): CNc1nc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)ccn2)cs1
InChIKey: IHPYPBJBUYBYTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Allosteric inhibition of recombinant human N-terminal GST-tagged WNK1 catalytic domain (1 to 491 residues) expressed in baculovirus expression system using fluorescein-labeled OSR1 peptide as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 427.96, ALogP 3.86, HBA 6, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): Nc1cc(-c2n[nH]c3ccc(Nc4ccccc4)cc23)ccn1
InChIKey: BRVHXPKGZLEQLJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human recombinant LRRK2 expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 301.35, ALogP 3.95, HBA 4, HBD 3, PSA 79.62, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: VDRPSFAUUQUVPM-CABVHFFPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 3418.78
Compound (SMILES): Nc1c(-c2n[nH]c(=S)o2)sc2ncc(-c3ccsc3)cc12
InChIKey: MJWLCXWVFUXXNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 332.44, ALogP 4.32, HBA 7, HBD 2, PSA 80.73, QED 0.53
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3cncc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: UJBDBUQHMJYLGN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 620.54, ALogP 7.47, HBA 6, HBD 3, PSA 122.13, QED 0.15
Compound (SMILES): CCN(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: BMGIQUIFFLZGIA-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 288.33, ALogP 0.21, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): COc1ccc(F)c(Cc2cccc(Oc3ccc(N4C[C@@H](C(F)(F)F)C[C@H]4CC(=O)O)cc3)c2C)c1
InChIKey: ZQLCPPXGEXNMSC-UNMCSNQZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 517.52, ALogP 6.76, HBA 4, HBD 1, PSA 59, QED 0.33
Compound (SMILES): CC1(C)CCCN(c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCO5)CC3)nn2)C1
InChIKey: HRKNXTKGHPBRCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 459.57, ALogP 2.34, HBA 8, HBD 0, PSA 88.1, QED 0.69
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ccc3c2)c1F)c1cccc(Cl)c1
InChIKey: SRNANONINOQORK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 443.86, ALogP 4.7, HBA 3, HBD 2, PSA 74.85, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(-c2n[nH]cc2-c2nnc3cnccn23)cc1
InChIKey: WLMZPEFQZFBHKL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 2107.4 nM (pChEMBL 5.679999828338623)
Descriptors: MW 330.27, ALogP 3.2, HBA 5, HBD 1, PSA 71.76, QED 0.61
Compound (SMILES): N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCN(S(=O)(=O)C5CC5)CC4)CC3)c2c1
InChIKey: AXFNSXBYIDZYGS-IYARVYRRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.57, ALogP 2.33, HBA 7, HBD 1, PSA 102.22, QED 0.76
Compound (SMILES): Cc1ccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: AVGOOVXJYOSRNE-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 339.35, ALogP 0.76, HBA 7, HBD 1, PSA 82.33, QED 0.78
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)NC3CCNCC3)nc12
InChIKey: STQIYMZLUJSCRK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 287.32, ALogP 0.14, HBA 4, HBD 4, PSA 112.9, QED 0.64
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)C3C[C@@]4(C)C(CCC4[C@@H](C)CCCC(C)C)C[C@]3(C#N)n3c(=O)n(-c4ccccc4)c(=O)n3[C@]2(C#N)C1
InChIKey: YVZLAFLCQJVHOE-GWOSISKRSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 expressed in 293-F cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 secs enzyme immunoassay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 627.83, ALogP 6.28, HBA 9, HBD 0, PSA 122.81, QED 0.33
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc3cnn(-c4ccccn4)c3c2)cc1
InChIKey: AWYLQRYFNVSRHJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 343.39, ALogP 4.1, HBA 4, HBD 1, PSA 68.01, QED 0.59
Compound (SMILES): CCCCS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: KJRNVQHBVKSHPJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.6, ALogP 5.85, HBA 6, HBD 1, PSA 73.05, QED 0.42
Compound (SMILES): Cc1ccc(OC2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)c(F)n1
InChIKey: XYAOXTVQJUOIPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 380.4, ALogP 4.14, HBA 5, HBD 0, PSA 62.04, QED 0.64
Compound (SMILES): COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4C)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIKey: KRLOGMJQWZWUCD-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation incubated for 2 hrs
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 521.6, ALogP 2.75, HBA 9, HBD 3, PSA 116.23, QED 0.32
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl.Cl
InChIKey: OJQPWFXIUUTMGX-GJICFQLNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCN3CCCCC3)ncn2)CC1
InChIKey: MHYLKHNGFDIZID-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 catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 601.07, ALogP 6.28, HBA 6, HBD 3, PSA 99.25, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cc1
InChIKey: RKRKQDQJBAZLNK-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 391.52, ALogP 3.73, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)C(C)C
InChIKey: VVTDMIVXWNTIEU-IFLLZMBLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1013.34
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PVHWPWVQFNDWKW-DTHCQXTISA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 2128.6
Compound (SMILES): c1ccc(-c2nc3ccc(OCCCn4ccnc4)cc3o2)cc1
InChIKey: KHVGRQIJONQCFY-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 319.36, ALogP 4.16, HBA 5, HBD 0, PSA 53.08, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(SCCCn2ccc3ccc(OCC(=O)O)cc32)cc1
InChIKey: TVIUZQGHGQCARY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.54, ALogP 5.58, HBA 4, HBD 1, PSA 51.46, QED 0.4