lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2cccc(OC)c2n2c(=S)[nH]nc12
InChIKey: KBSVZLHQKCTESW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 290.35, ALogP 2.13, HBA 6, HBD 1, PSA 64.32, QED 0.75
Compound (SMILES): O=C(Nc1cc(Cl)c(Oc2ccccc2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: CTSBVUSMUOBHLQ-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 443.11, ALogP 7.05, HBA 3, HBD 2, PSA 58.56, QED 0.45
Compound (SMILES): COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)c4ccccc4)cc23)c1
InChIKey: VIJNEZPUZWGEAF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.48, ALogP 3.95, HBA 7, HBD 3, PSA 143.43, QED 0.28
Compound (SMILES): C[C@]12CC[C@]3(C#N)c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCO)nn1
InChIKey: RNUPWQUFRPKVOK-UUWFGAOWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluormone from GST-tagged ERbeta receptor LBD (unknown origin) measured after 60 mins by TR-FRET competitive binding assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 408.5, ALogP 2.4, HBA 7, HBD 3, PSA 115.19, QED 0.72
Compound (SMILES): NC(=O)[C@@H]1CCN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: ALMGCZWDJHPQIA-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 26805 nM (pChEMBL 4.570000171661377)
Descriptors: MW 314.36, ALogP 2.46, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): CN(CCCCc1ccc2c(n1)NCCC2)C(=O)[C@@H](CC(=O)O)c1ccccc1
InChIKey: ZJWWIXPWIBPUOV-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.5, ALogP 3.48, HBA 4, HBD 2, PSA 82.53, QED 0.64
Compound (SMILES): NC(CCNS(=O)(=O)c1ccc(Cl)cc1Cl)COc1ccccc1
InChIKey: HKKYDCNDPJYUAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.3, ALogP 3.07, HBA 4, HBD 2, PSA 81.42, QED 0.73
Compound (SMILES): Oc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)ccnc5[nH]4)c3c2)c1
InChIKey: BZXOXNSMVCRHKP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.42, ALogP 5.07, HBA 5, HBD 3, PSA 103.37, QED 0.37
Compound (SMILES): COc1ccc([C@H](C)c2cc(-c3sc(C)nc3C)n[nH]2)cc1
InChIKey: ABGBHHDSOIOYML-JTQLQIEISA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 313.43, ALogP 4.31, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(C(F)(F)F)cc3)cnc2O1
InChIKey: WLXAVZGEPMKPOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 327.28, ALogP 3.46, HBA 4, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): Cc1sc(-c2ccc(OC(F)F)c3oc4ccc(NS(C)(=O)=O)cc4c23)nc1C(=O)NC1CCC(O)CC1
InChIKey: PWKSJIDTPCVZHN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B using [3H]cAMP as substrate incubated for 5 mins followed by substrate addition and measured after 10 mins by scintillation proximity assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 565.62, ALogP 5.02, HBA 8, HBD 3, PSA 130.76, QED 0.29
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: ZLMGZYYGAKQJDG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.67, ALogP 4.28, HBA 10, HBD 2, PSA 150.8, QED 0.26
Compound (SMILES): Cc1ccc(/N=N/c2ccc(N)c3ccc(O)cc23)cc1S(N)(=O)=O
InChIKey: YZWDBEYFPIXISP-QZQOTICOSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using methylglyoxal and reduced glutathione as substrates by spectrophotometric method
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 356.41, ALogP 3.5, HBA 6, HBD 3, PSA 131.13, QED 0.49
Compound (SMILES): Fc1ccc(C(SCCN2CCC(NCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: KXWRPRLNAZIISP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 452.61, ALogP 6.04, HBA 3, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): COc1ccc(Nc2nccc(-c3c(-c4cccnc4)nn4c3COCC4)n2)cc1
InChIKey: OSMTZLAPYRAMHS-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 R206H mutant using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 400.44, ALogP 3.68, HBA 8, HBD 1, PSA 86.98, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2ccc3c(c2)OCCO3)c(O)c1
InChIKey: ZQHNJJPYLZPVGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.35, ALogP 3.77, HBA 5, HBD 2, PSA 75.99, QED 0.7
Compound (SMILES): CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCC(=O)N(C)CCO2
InChIKey: DEYFVKUPRVQDAM-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by PPiLight detection reagent based luminescence assay
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.4, ALogP 0.44, HBA 8, HBD 2, PSA 114.37, QED 0.63
Compound (SMILES): COc1cn2ncc(-c3ccnc(OC(C)(C)C)c3)c2nc1-c1cnn(C)c1
InChIKey: GYHQCQQLLQAFGA-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 378.44, ALogP 3.38, HBA 8, HBD 0, PSA 79.36, QED 0.54
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccc(F)cc2)CC1
InChIKey: UVGOPVMDNYVNOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 426.87, ALogP 4.23, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(OC(F)(F)F)c2)CC1
InChIKey: LIRPFTDODKNTGE-NSHDSACASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 9.07 nM (pChEMBL 8.039999961853027)
Descriptors: MW 471.4, ALogP 4.64, HBA 4, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc(N)n2nc(C3CCCC3)nc12
InChIKey: ZRDQAPPRBHAMFF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 12320 nM (pChEMBL 4.909999847412109)
Descriptors: MW 275.31, ALogP 1.54, HBA 7, HBD 1, PSA 95.4, QED 0.85
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: PTUHBFAPGGVCTG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 395.81, ALogP 5.09, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncc(F)cn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: YGKYEIDBRBVPHZ-QMMMGPOBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 367.74, ALogP 1.7, HBA 6, HBD 1, PSA 81.29, QED 0.76
Compound (SMILES): O=C(CCCCCNC(=O)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl)NO
InChIKey: KQNMJTFFJOAZQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 428.28, ALogP 2.76, HBA 5, HBD 5, PSA 136.21, QED 0.24
Compound (SMILES): O=C(CCN1CCCc2ccccc21)Nc1nccs1
InChIKey: RPQDEUULIGRPHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 287.39, ALogP 2.92, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2cc(-c3ccc(F)cc3F)on2)CC1
InChIKey: HELUESXLYJFIKB-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 349.34, ALogP 2.36, HBA 4, HBD 1, PSA 75.44, QED 0.92
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(I)ccnn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: ANLLKEQWCAFUCO-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 507.21, ALogP 2.27, HBA 7, HBD 1, PSA 90.52, QED 0.54
Compound (SMILES): CNCCC(Oc1cccc(N2CCN(C)c3cnccc3C2=O)c1)c1cccs1
InChIKey: SFDCNWPOHFHZDB-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 422.55, ALogP 3.97, HBA 6, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): COc1cc(-c2cnc3c(N4CCC[C@@H](CNC(=O)C5CC5)C4)snc3c2)ccc1N
InChIKey: RKPJQLHQSKPTDA-AWEZNQCLSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 437.57, ALogP 3.69, HBA 7, HBD 2, PSA 93.37, QED 0.57
Compound (SMILES): CC(C)(C)CC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: CUNZKYVACXRKTP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.214 nM (pChEMBL 9.670000076293945)
Descriptors: MW 546.69, ALogP 4.85, HBA 5, HBD 2, PSA 103.78, QED 0.48
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(CCO)C3)nc1-c1cnn(C(C)C)c1
InChIKey: LMPWKFOZVIGRJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 392.51, ALogP 3.32, HBA 7, HBD 2, PSA 79.1, QED 0.67
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)C1=O)C(N)=O
InChIKey: JYMBNMBVBDQPDI-HYCPZOMXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 2832.1
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N4CC(C)(N)C4)n3)cc12
InChIKey: GVLDGIHQNWBDIR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 294.36, ALogP 1.87, HBA 5, HBD 2, PSA 83.72, QED 0.75
Compound (SMILES): O=c1ccc2cc(O)c(O)c(CN3CCCC3)c2o1
InChIKey: XLTKHRCSRDRLSK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 261.28, ALogP 1.8, HBA 5, HBD 2, PSA 73.91, QED 0.64
Compound (SMILES): Cc1cc2cc(NC(=O)c3cccnc3O)ccc2[nH]1
InChIKey: DXQVTXOOZBANPF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.29, ALogP 2.83, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2ccc(C3CC3)cc2)cc1
InChIKey: AZQYECILTLBYIV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 296.33, ALogP 2.94, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CCOC(=O)[C@H]1CC[C@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]12
InChIKey: OOXYSQKNWMKEJL-DWLFOUALSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 570.5, ALogP 6.32, HBA 4, HBD 0, PSA 60.44, QED 0.24
Compound (SMILES): Cc1cc(/C=C/C(=O)O)c(C)n1-c1ccc(C(C)(C)C)cc1
InChIKey: SQSSNDLMMQDSMJ-IZZDOVSWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 297.4, ALogP 4.49, HBA 2, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): C#Cc1ccc(N2CCNCC2)cc1
InChIKey: KVPRBHZXBAWDRJ-UHFFFAOYSA-N
Target: Endothiapepsin (SINGLE PROTEIN), Cryphonectria parasitica
UniProt: P11838
Assay: Inhibition of Endothia parasitica endothiapepsin using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate by fluorescence method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 186.26, ALogP 1.08, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): CNC(=O)c1sc(N2CC3CC2(CNC(=O)c2c[nH]c4ncc(C(F)(F)F)cc24)C3)nc1C(F)(F)F
InChIKey: GKFUTHVAVQPTFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 532.47, ALogP 3.82, HBA 6, HBD 3, PSA 103.01, QED 0.43
Compound (SMILES): C=CC(=O)NCC1NC(=O)[C@@H](NC(C)=O)CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: NCAPDVHCWFIPPZ-ZJWAASNJSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to human Bcl2A1 incubated for 2 hrs by FBid based competitive FP assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1664.89
Compound (SMILES): O=C(CN1C[C@H]2CNC[C@H]2C1)Nc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: HACYXFXEDHGXAG-KOYPCPTFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 7416 nM (pChEMBL 5.130000114440918)
Descriptors: MW 497.64, ALogP 4.21, HBA 5, HBD 4, PSA 84.83, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HWYJADGUWKRQLZ-CVFOMSGNSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3249.86
Compound (SMILES): CC(C)(C)C(=O)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)C)C2
InChIKey: QJDASIZKRQHFFS-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human ANO1 channel expressed in HEK293 cells incubated for 10 mins by FLIPR assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 336.5, ALogP 3.98, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): Cc1cc(N2CCCc3nc([C@@H](C)NC(=O)c4ccc(F)cc4)ccc32)ccn1
InChIKey: CCCUHVXQQKRIFV-MRXNPFEDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 390.46, ALogP 4.5, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): O=C(O)CCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: ARPOPTBHSCEKRP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using Ser/Thr 6 peptide as substrate preincubated for 60 mins followed by ATP and substrate addition and measured after 45 mins by Z'lyte assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 536.89, ALogP 5.78, HBA 5, HBD 4, PSA 129.65, QED 0.26
Compound (SMILES): Cc1c(C)c(S(=O)(=O)Nc2ccc(Nc3ccnc(N4CCNCC4)n3)cc2)c(C)c2c1OC(C)(C)C2.Cl
InChIKey: MYUDEJPTFOFYJS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 522.68, ALogP 4.07, HBA 8, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)N1CCC(C(=O)Nc2cccnc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: NFQOOWPSMJNNBA-ACHIHNKUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 718.3, ALogP 4.59, HBA 6, HBD 5, PSA 161.63, QED 0.16
Compound (SMILES): c1cncc(-c2ccnc3[nH]c(-c4n[nH]c5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIKey: OLBDNEBUSBYBHZ-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: The screening assay for Wnt activity: SW480 colon carcinoma cells were transduced with a lentiviral vector expressing luciferase with a human Sp5 promoter consisting of a sequence of eight TCF/LEF binding sites. SW480 cells stably expressing the Sp5-Luc reporter gene and a hygromycin resistance gene were selected by treatment with 150 μg/mL of hygromycin for 7 days. These stably transduced SW480 cells were expanded in cell culture and used for all further screening activities. Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 10-point dose-response curves starting from 10 μM) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 384-well white solid bottom assay plates (Greiner Bio-One) with appropriate DMSO backfill for a final DMSO concentration of 0.1%. For Sp5-Luc reporter gene assays, the cells were plated at 4,000 cells/well in 384-well plates with medium containing 1% fetal bovine serum and incubated overnight at 37° C. and 5% CO2. Following incubation, 20 μl of BrightGlo luminescence reagent (Promega) was added to each well of the 384-well assay plates. The plates were placed on an orbital shaker for 2 min and then luminescence was quantified using the Envision (Perkin Elmer) plate reader. Readings were normalized to DMSO only treated cells, and normalized activities were utilized for EC50 calculations using the dose-response log (inhibitor) vs. responsevariable slope (four parameters) nonlinear regression feature available in GraphPad Prism 5.0 (or Dotmatics).
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 5.61, HBA 6, HBD 2, PSA 99.27, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(Nc3ccccc3)c3c(=O)[nH]c4ccccc4c3c2)cc1
InChIKey: MBXJDZFFRJRWBY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 376.46, ALogP 6.4, HBA 2, HBD 2, PSA 44.89, QED 0.36
Compound (SMILES): CN(C)c1cccc2c1ccn2Cc1ccccc1
InChIKey: GNQQPQPZVNHOKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 2563 nM (pChEMBL 5.590000152587891)
Descriptors: MW 250.34, ALogP 3.76, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CN4CCN(CC5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)nc2)N1CC(C)(C)F
InChIKey: YPOGTJVZKIJFOH-OOAKFHKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR-FRET based competitive assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 859.11, ALogP 5.55, HBA 10, HBD 2, PSA 124.25, QED 0.2
Compound (SMILES): CC12CCCN1Cc1[nH]c3cc(F)cc4c3c1C2=NNC4=O
InChIKey: NQRAYRDWMXKNOG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O2
Measurement: EC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 298.32, ALogP 2.12, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: PVQMNPDPHHUNAN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.33, ALogP 2.58, HBA 5, HBD 1, PSA 71.26, QED 0.89
Compound (SMILES): CON(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GYOJUOSHHRKIES-SFHVURJKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Covalent inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-7-amidomethylcoumarin as substrate measured after 5 mins by fluorometric analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 399.45, ALogP 1.66, HBA 5, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: QUMCIHKVKQYNPA-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 573.75, ALogP 4.79, HBA 10, HBD 2, PSA 113.33, QED 0.39
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCNCC2)c1
InChIKey: AVGHGSKYPBYCGD-NLFFAJNJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 491.64, ALogP 2.89, HBA 6, HBD 3, PSA 97.8, QED 0.52
Compound (SMILES): Cc1cc2c(-c3cnn(C)c3)cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: FSTOGEPIYVQSFF-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.61, ALogP 2.81, HBA 7, HBD 3, PSA 107.94, QED 0.52
Compound (SMILES): C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCC3CCCCC3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: MISWZOPEWRPEOK-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells assessed down-modulation of CD4 surface expression incubated for 24 hrs by flow cytometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 637.87, ALogP 5.69, HBA 6, HBD 0, PSA 96.88, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O
InChIKey: MKZDZRPOKVDRTF-UFCAUPGHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 1877.34
Compound (SMILES): C/C=C/C(=O)Nc1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: ISGHGKARQYJBTN-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 415.5, ALogP 4.24, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): O=C1NC2(CCCCC2)C(=O)N1c1ccc(F)c(C(F)(F)F)c1
InChIKey: LSSIJHQOVSPNNV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 330.28, ALogP 3.6, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CO[C@H]1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2n1[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: OGSKRAMTUVAKQU-JBPDVAJASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 487.51, ALogP 2.82, HBA 7, HBD 5, PSA 128.97, QED 0.26
Compound (SMILES): COc1ncc(-c2nc3c(N4CC5CCCC5C4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: JWHZSGXHUADSGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 544.61, ALogP 4.47, HBA 9, HBD 1, PSA 110.2, QED 0.38
Compound (SMILES): COc1ccc(OC)c(-c2nnc(-c3cccc(S(N)(=O)=O)c3)o2)c1
InChIKey: YRABJYQCLKEVCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki = 2568 nM (pChEMBL 5.590000152587891)
Descriptors: MW 361.38, ALogP 2.07, HBA 7, HBD 1, PSA 117.54, QED 0.74
Compound (SMILES): CC#CC(=O)N1CCC[C@@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) One-hour enzymatic assay with pre-incubation
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CC/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1cccc(Br)c1
InChIKey: XGWMJFFBOGLFHK-XQNSMLJCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins by fluorimetric analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.21, ALogP 7.11, HBA 4, HBD 1, PSA 37.28, QED 0.33
Compound (SMILES): O=C1CCCN1c1cccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)c1
InChIKey: GJVSJRPGZGZHDV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 352.41, ALogP 3.76, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): COc1cc(NC(=O)c2cccc(C(F)(F)F)n2)cc2cn(C3CCNCC3)nc12
InChIKey: VHGYVQSUIYINKY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.41, ALogP 3.64, HBA 6, HBD 2, PSA 81.07, QED 0.68
Compound (SMILES): COc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CN[C@H](CO)C(=O)O
InChIKey: GQGCHFHGPRJENH-JOCHJYFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 277.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 446.5, ALogP 3.1, HBA 5, HBD 3, PSA 99.1, QED 0.49
Compound (SMILES): CN(C)Cc1nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2[nH]1
InChIKey: OHMKUKNYYOHYNP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.99, ALogP 3.93, HBA 8, HBD 4, PSA 127.93, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2ccc(SC(F)(F)F)cc2)c(C(=O)O)c1
InChIKey: LMRSRPGCWLTGMK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Activation of human TREK2 by thallium flux mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.34, ALogP 4.26, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: OBPFLDZQOBQXBO-ZMCPSJPMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1154.43
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cnsc4)nc23)cc1
InChIKey: GEXQRIJEFKNHPX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 334.44, ALogP 5.92, HBA 4, HBD 0, PSA 38.92, QED 0.46
Compound (SMILES): Cc1cccc(Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)Nc4ccncc4)CC3)c(=O)c3c(C)cccc32)c1C#N
InChIKey: UIEGUWBRAAXPAC-YHBQERECSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.62, ALogP 4.54, HBA 7, HBD 1, PSA 109.78, QED 0.4
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(O)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: NWFHUQJFMQWVFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type recombinant HIV-1 His-tagged p66/p51 reverse transcriptase assessed as inhibition of [3H]dTTP incorporation using poly(rA)/oligo(dT) as templates incubated for 15 mins by MicroBeta scintillation counting method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.96, ALogP 4.91, HBA 4, HBD 3, PSA 99.26, QED 0.39
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: TYZVGHNHMXVHTN-KGLIPLIRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 336.39, ALogP 1.36, HBA 4, HBD 4, PSA 115.73, QED 0.4
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccccn2)c2c[nH]c3ccccc23)cc1
InChIKey: LIOPGIKYQXVUPS-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells co-transfected with pSELECT-zeo-Lucia and CYP1A1 assessed as induction of receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 27860 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.4, ALogP 4.67, HBA 3, HBD 1, PSA 54.98, QED 0.43
Compound (SMILES): CCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2C2CC2)c1
InChIKey: VPJYDALZQJGKRV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 515.66, ALogP 5.01, HBA 8, HBD 1, PSA 107.36, QED 0.38
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1.[Br-]
InChIKey: FCSWWXDRJDLYTP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.41, ALogP 3.67, HBA 2, HBD 1, PSA 42.21, QED 0.7
Compound (SMILES): CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCCCCO2
InChIKey: VRGRKKSAGJKMRY-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to MTH1 in human K562 cells assessed as thermal stabilization preincubated for 30 mins followed by heating at 52 degree C for 3 mins by CETSA-based Western blot analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.4, ALogP 2.15, HBA 7, HBD 2, PSA 94.06, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: AKFNADJKXYYHSU-WHPWKXGYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 524.69, ALogP 2.87, HBA 7, HBD 2, PSA 102.84, QED 0.62
Compound (SMILES): O=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc(-c4ccccc4)cc3)cccc21
InChIKey: RGVAJXWMHGZEQP-SDNWHVSQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins at 30 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.42, ALogP 4.33, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): COc1cc2c(c(OC)c1OC)CN(CCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: UBCFZCZECGYOND-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [125I]-RHM-4 from sigma 2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 22.37 nM (pChEMBL 7.650000095367432)
Descriptors: MW 517.62, ALogP 4.47, HBA 9, HBD 0, PSA 84.92, QED 0.28
Compound (SMILES): COc1ccc(CCC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: KCJPUUAMONBFLC-VQIWEWKSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 601.77, ALogP 3.81, HBA 7, HBD 4, PSA 149.92, QED 0.21
Compound (SMILES): CN1CCNC(=O)COc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(N4CCC4)cc1n3n2
InChIKey: JMRARQYMVODNGG-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 524.03, ALogP 2.9, HBA 8, HBD 1, PSA 95.31, QED 0.52
Compound (SMILES): Nc1ccccc1NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIKey: NODXIPZYXYPCBA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets incubated for 30 mins using cGMP as substrate by HPLC analysis relative to sildenafil
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 332.37, ALogP 2.3, HBA 6, HBD 3, PSA 101.62, QED 0.5
Compound (SMILES): Cc1ccc(N2C(=O)NC(C)(C)C2=O)cc1C(F)(F)F
InChIKey: JBNKQXBXBGHBMI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.25, ALogP 2.85, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): C=CCCCCCCCCNc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2
InChIKey: IWPOIWGEKRJCFA-CJLVFECKSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 84090 nM (pChEMBL 4.079999923706055)
Descriptors: MW 419.57, ALogP 6.55, HBA 4, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): NC[C@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1ncc(CO)s1
InChIKey: TYXKVUMFJJEHMH-AWEZNQCLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase incubated for 2 hrs by colorimetric assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 412.85, ALogP 2.99, HBA 5, HBD 4, PSA 104.03, QED 0.47