lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1cccc2cc(C(N)=O)c(OC)cc12
InChIKey: HVYXXOWVKHZMEJ-KHIZAZIESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure IRAK4 enzymatic activity utilizing the DELFIA (Dissociation-Enhanced Lanthanide Fluorescent Immunoassay, Perkin-Elmer) platform, with the human IRAK4 FL (Full Length) construct to characterize IRAK4 inhibitor and control compounds at 600 μM ATP (KM). The final amount of enzyme in the assay is 0.1 nM IRAK4 FL, final concentration of substrate is 50 nM, and final concentration of DMSO is 2.5%.The test compound was solubilized in DMSO to a stock concentration of 30 mM. The dose response plates were prepared with a 4 mM primary compound concentration (40-fold multiple of the final in-assay concentration), and diluted in DMSO in a four-fold series for a total of 11 data points. 1 μL of the compound dilution plate is spotted into ultra-clear polypropylene, 384-well, U-bottom plates (Corning Life Sciences).To begin the assay, 19 μL of reaction mixture containing 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, 0.21 nM Full-length phosphorylated recombinant human IRAK4 (GenBank ID AF445802) are aliquoted into the polypropylene, 384-well, U-bottom plates containing 1 μL of test compound, mixed briefly and incubated for 20 minutes at room temperature (RT). Then, 20 μL of 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, and 100 nM ERM-biotinylated peptide (AGAGRDKYKTLRQIR) is added to start the reaction. The reaction is incubated for 60 minutes at RT and stopped by the addition of 20 μL 0.3M EDTA.50 μL of the reaction mixture was transferred to a streptavidin-coated detection plate (DELFIA streptavidin coated plates, 384-well, white plates, Perkin-Elmer Life Sciences) and incubated for 30 minutes at RT. The plates were washed 4× with 75 μL per well of PBS containing 0.05% Tween-20. Plates were then incubated with 50 μL per well of antibody cocktail of Anti-pERM antibody at 0.125 μg/mL (Cell Signaling Technology), plus Anti-Rabbit IgG EuN1 at 0.25 μg/ml (Perkin-Elmer Life Sciences) in a solution of 10 mM MOPS pH=7.5, 150 mM NaCl, 0.05% Tween-20, 0.02% NaN3, 1% BSA, 0.1% Gelatin for 45 minutes. The plates were then washed as before. 50 μL per well of DELFIA Enhancement Solution (Perkin-Elmer Life Sciences) was added to the plate and incubated for 15 minutes at RT prior to being read on an Envision Model 2104 multi-label reader using a 340 nm excitation wavelength and a 665 nm emission wavelength for detection.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 360.39, ALogP 2.19, HBA 4, HBD 2, PSA 90.65, QED 0.83
Compound (SMILES): FC(F)(F)Cc1cc2c(N[C@H]3CC[C@H](CN[C@@H]4C[C@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: BWWSOKMEUMJPCJ-WRGRXTPVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) by Promega MAO-Glo assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 460.57, ALogP 5.91, HBA 5, HBD 2, PSA 49.84, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SONXBYYPVLEZOJ-ZOEGOAMBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1821.12
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)n1C
InChIKey: ZTFDVXDTNNWAMT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes assessed as inhibitory constant using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 461.57, ALogP 3.01, HBA 6, HBD 2, PSA 92.83, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cl)=N/Nc2ccc(F)cc2)cc1
InChIKey: AJLMUGVHFFKXAC-MOSHPQCFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 370.79, ALogP 2.08, HBA 5, HBD 3, PSA 113.65, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c(OC)c1
InChIKey: ULWPMMLBROFLBJ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 3886.6 nM (pChEMBL 5.409999847412109)
Descriptors: MW 430.51, ALogP 5.02, HBA 5, HBD 2, PSA 77.41, QED 0.43
Compound (SMILES): CC(c1ccccc1)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)s1
InChIKey: WEGAQZULQDYDAQ-PYMCNQPYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.49, ALogP 2.35, HBA 4, HBD 5, PSA 128.3, QED 0.26
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2nn(C(C)C)cc12
InChIKey: WFTXZGRJBDEXSD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 569.75, ALogP 5.09, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-VUOLKEHKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: BLDCWEIZHXYOIX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 605.38, ALogP 3, HBA 12, HBD 2, PSA 168.45, QED 0.13
Compound (SMILES): NCc1ccc(S(=O)(=O)Cc2ccccc2)s1
InChIKey: RQFDYTYGIXKANU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 267.37, ALogP 2.18, HBA 4, HBD 1, PSA 60.16, QED 0.92
Compound (SMILES): CCc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1
InChIKey: YLNSXBBPUMWCAE-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 15 mins by Amplex Red dye-based fluorometric method
Measurement: Ki = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 276.79, ALogP 4.86, HBA 2, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): FC(F)(F)c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIKey: DCKQCZSGFVXJQD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 transfected in mouse LTK cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.37, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cccc(F)c2)cc1
InChIKey: GCDFMPTWTFKPSM-FQEVSTJZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 506.6, ALogP 1.63, HBA 5, HBD 4, PSA 133.47, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1cc2c(Cl)cc(N3CCN(C)CC3)cc2n1C)c1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: KJXDDKNZKJHKDW-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 533.05, ALogP 2.93, HBA 7, HBD 2, PSA 111.95, QED 0.48
Compound (SMILES): COc1ccccc1-c1cc(CN2C(=O)c3ccccc3S2(=O)=O)on1
InChIKey: OOAQTGMDIZUXLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.39, ALogP 2.69, HBA 6, HBD 0, PSA 89.71, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1Nc1c(Cl)cc(-c2ccncc2)cc1Cl
InChIKey: GSNZPZDSMBVGPU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition Assay: The present invention provides a novel class of demethylase FTO inhibitors which inhibit FTO protein activity at very low concentration (typically IC50 values is below 30 μM).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.21, ALogP 5.5, HBA 3, HBD 2, PSA 62.22, QED 0.65
Compound (SMILES): Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1
InChIKey: AMSUHYUVOVCWTP-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 2 (unknown origin)
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 438.49, ALogP 5.68, HBA 6, HBD 1, PSA 94.04, QED 0.38
Compound (SMILES): O=C(Nc1cnoc1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: NZLDGMWLGOUOQE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Agonist activity at Nurr1 in mouse N2A cells harboring NBRE by luciferase reporter gene assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 305.3, ALogP 2.64, HBA 6, HBD 1, PSA 85.32, QED 0.63
Compound (SMILES): CN1C(=O)NS(=O)(=O)c2ccccc21
InChIKey: RQCMUVKZNMGOOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 853.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 212.23, ALogP 0.53, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(C)(C)C(=O)O)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: CSOOXMLPHMLROL-NHCUHLMSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 515.61, ALogP 3.94, HBA 6, HBD 4, PSA 149.18, QED 0.09
Compound (SMILES): N#Cc1cccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)c1
InChIKey: WODGLTBPVGPLJK-HWAANXBSSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 481.49, ALogP 0.25, HBA 12, HBD 3, PSA 192.26, QED 0.44
Compound (SMILES): Cc1ccc(Cn2cc(CNC3=C(Cl)C(=O)c4cccnc4C3=O)nn2)cc1
InChIKey: BDBIMDYALUJAPR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant human Cdc25B using OMFP as substrate preincubated for 5 to 8 mins and measured every 5 mins 60 mins by fluorescence based assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 393.83, ALogP 2.65, HBA 7, HBD 1, PSA 89.77, QED 0.72
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: DGOVBHLIYNOJOQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by fluorescence anisotropy
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.54, ALogP 5.43, HBA 6, HBD 2, PSA 67.66, QED 0.43
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CC4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: LXXXCAGCXBZYMJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 461.54, ALogP 2.91, HBA 7, HBD 2, PSA 115.85, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: XTGQQKUGSYCDBD-KRCFFJRGSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 28980 nM (pChEMBL 4.539999961853027)
Descriptors: MW 771.92, ALogP 2.14, HBA 8, HBD 4, PSA 186.56, QED 0.31
Compound (SMILES): COC(C)(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QIPGCNGAWOUAEB-LTOXSCOASA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.69, ALogP 7.16, HBA 2, HBD 1, PSA 29.46, QED 0.48
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NC3(C)CC3(F)F)cc12
InChIKey: QFCYAHVJEFQNHG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 553.58, ALogP 5.84, HBA 5, HBD 3, PSA 96.35, QED 0.28
Compound (SMILES): CCc1sc2ncnc(N[C@H](C)C(=O)O)c2c1-c1cccc(O)c1
InChIKey: ZVAJPNVZGQNWQE-SECBINFHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.41, ALogP 3.51, HBA 6, HBD 3, PSA 95.34, QED 0.66
Compound (SMILES): N#Cc1cccc(CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)c1
InChIKey: IYIVPBBGRWZCSP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.4, ALogP 3.83, HBA 7, HBD 1, PSA 123.42, QED 0.7
Compound (SMILES): Cc1c(N2CCN(Cc3cocn3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: NLCFTZIBHPSAFR-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 586.59, ALogP 3.53, HBA 9, HBD 1, PSA 102.53, QED 0.32
Compound (SMILES): O=C(O)[C@H]1CCCN(C[C@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: KEQLVIFRZVZQOA-OALUTQOASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 528.49, ALogP 4.91, HBA 8, HBD 2, PSA 125.72, QED 0.34
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccccc4C#N)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MSSNBNIWMVLQHE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 511.57, ALogP 2.47, HBA 10, HBD 1, PSA 128.21, QED 0.39
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: GPWBPGWBQRHYDL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 396.49, ALogP 5.6, HBA 3, HBD 0, PSA 53.33, QED 0.58
Compound (SMILES): COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccnc3)c2C#N)c1
InChIKey: GHVFGCICMKNGRJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.45, ALogP 3.55, HBA 8, HBD 1, PSA 125.68, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: ZNCJLTLXPYNVNV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 342.4, ALogP 0.14, HBA 6, HBD 1, PSA 87.12, QED 0.84
Compound (SMILES): Cc1cc(Cc2nc3cnc4ccc(C#N)cc4c3n2[C@@H]2CCN(C)C2)ncn1
InChIKey: NZGUBUFNKSWTBS-QGZVFWFLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 383.46, ALogP 3.02, HBA 7, HBD 0, PSA 83.52, QED 0.54
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)c(F)c1
InChIKey: DRYKARSVUQXTQL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.42, ALogP 5.23, HBA 1, HBD 1, PSA 36.1, QED 0.5
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(OCCN2CCOCC2)n1.Cl
InChIKey: CZWUFIJAJZAZOT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type recombinant GST-tagged FLT3 (Y567 to S993 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using Her2 peptide as substrate measured after 4 hrs in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 398.49, ALogP 2.76, HBA 9, HBD 1, PSA 85.29, QED 0.65
Compound (SMILES): C[C@H](CO)NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: BYQSZMIBBFXJGW-HDRHIGSOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 442.51, ALogP 0.88, HBA 7, HBD 5, PSA 122.49, QED 0.46
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: CAPZQQMBLBZNIE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 326.38, ALogP 2.46, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NC(C)=O)nc1C)cn2S(=O)(=O)c1cccc(F)c1
InChIKey: FSYOAGJDQOUMRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.47, ALogP 3.68, HBA 6, HBD 2, PSA 106.08, QED 0.49
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(C)nc34)CC2)CC1
InChIKey: SZOZZBOATVCCRZ-UAPYVXQJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479.59, ALogP 2.92, HBA 10, HBD 2, PSA 113.33, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: XPKHEHJKHFSWNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 627.46, ALogP 6.99, HBA 7, HBD 2, PSA 100.86, QED 0.22
Compound (SMILES): O=c1/c(=C\c2ccc(F)cc2)sc2n1CN(c1ccc(Cl)cc1)CN=2
InChIKey: OYYAGCLFLFSKRL-CXUHLZMHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.84, ALogP 2.59, HBA 5, HBD 0, PSA 37.6, QED 0.69
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCCN3C)c2)c1
InChIKey: LLEZATCTDGWSJC-HXUWFJFHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 341.47, ALogP 3.92, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): Fc1ccc(COc2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cc1
InChIKey: KBCGDBMDBJDDGG-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.45, ALogP 3.93, HBA 5, HBD 0, PSA 43.18, QED 0.67
Compound (SMILES): Cc1nc(-n2ncc(C(=O)N3CCc4ccccc4C3)c2C)[nH]c(=O)c1Cl
InChIKey: OVPHUWVYMICJGF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.84, ALogP 2.42, HBA 5, HBD 1, PSA 83.88, QED 0.74
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c(Nc2cc[nH]n2)[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn12
InChIKey: DIDPHUOMGWKLIJ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.58, ALogP 6.33, HBA 6, HBD 3, PSA 103.76, QED 0.26
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)C1CCC(c2ccccc2)O1)[C@@H](CC)N(O)C=O
InChIKey: QWJSNJDBDYZPHJ-HJLBWTBNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.55, ALogP 2.92, HBA 5, HBD 3, PSA 107.97, QED 0.15
Compound (SMILES): Cc1c(C(=O)N2CCC(c3cn(C)c4ccccc34)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: WLWIDCFOVNIMMY-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.55, ALogP 3.26, HBA 6, HBD 1, PSA 88.81, QED 0.51
Compound (SMILES): CCCCCCCCCc1nc2cc(F)ccc2c(=O)n1N
InChIKey: FMDMJVDBKYAZQT-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at PqsR in wild-type Pseudomonas aeruginosa PAO1-L
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.4, ALogP 3.54, HBA 4, HBD 1, PSA 60.91, QED 0.6
Compound (SMILES): COc1cc(N2CCN(C(=O)CO)CC2)ccc1Nc1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2n1
InChIKey: AKEXYGKEZUCKRG-SFHVURJKSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK autophosphorylation in human CAL51 cells by radioimmuno-precipitation assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 510.6, ALogP 2.69, HBA 9, HBD 3, PSA 125.07, QED 0.44
Compound (SMILES): Cc1nnc2sc(C(O)c3ccc(F)cc3F)c(N)c2c1C
InChIKey: IONUCYUTLQPLSH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.35, ALogP 3.25, HBA 5, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): Cc1ccc2nc3c(nc2c1)-c1ccccc1/C3=N/O
InChIKey: APPUPKYUHWUPCJ-CYVLTUHYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to human full-length JNK2 (M1 to Q382 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 261.28, ALogP 3.15, HBA 4, HBD 1, PSA 58.37, QED 0.39
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)nn3)ccc12
InChIKey: HECRCWLTEPGUQM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 278.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 885.98, ALogP 7.81, HBA 15, HBD 0, PSA 162, QED 0.06
Compound (SMILES): CN(C(=O)Nc1ccc(-c2ccccc2)cc1)C1CCN(C#N)C1
InChIKey: GWDQHNQUCHQQRO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 320.4, ALogP 3.37, HBA 3, HBD 1, PSA 59.37, QED 0.88
Compound (SMILES): c1ccc(-c2cccc3nc(-c4ccncc4)nc(NCc4ccccn4)c23)cc1
InChIKey: CSSODLHWNOUJBS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 transfected in mouse LTK cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.46, ALogP 5.37, HBA 5, HBD 1, PSA 63.59, QED 0.44
Compound (SMILES): O=C(NCc1ncccc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: QWRABIBEWZGTNK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 426.93, ALogP 3.33, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)C2CCCC2)c2cn[nH]c2c1
InChIKey: WTFWXXWVUZPMIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.48, ALogP 4.32, HBA 4, HBD 3, PSA 95.08, QED 0.59
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIKey: DBLYUECFQBVGCM-HXUWFJFHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 663.6, ALogP 7.93, HBA 7, HBD 1, PSA 102.73, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3ccccc3)cc21.O=C(O)C(F)(F)F
InChIKey: MFXUORIZUYWLGB-ZDGKEXRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 507.66, ALogP 3.5, HBA 5, HBD 3, PSA 112.73, QED 0.45
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O.O=CO
InChIKey: NIDHBFWNQJBJMO-OSMGBBKRSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 621.63, ALogP 2.64, HBA 8, HBD 6, PSA 207.49, QED 0.04
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3cccs3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: IVTSXZIEAIDDHD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.53, ALogP 3.96, HBA 6, HBD 2, PSA 96.85, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2
InChIKey: NTEHSFLLEWTQSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 497.62, ALogP 3.58, HBA 8, HBD 1, PSA 100.8, QED 0.5
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3ccc(F)c(F)c3)nc(C#Cc3ccc(Cl)s3)nc21
InChIKey: MADVTRFZNIIMLW-DQBUQMPGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from recombinant mouse A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.98, ALogP 3.79, HBA 8, HBD 3, PSA 96.09, QED 0.34
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(CCO)CC5)ccn4)[nH]c3c2)n1
InChIKey: MZFVFMLCVPBJFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 434.5, ALogP 2.17, HBA 9, HBD 3, PSA 119.23, QED 0.4
Compound (SMILES): CCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Br)cc1
InChIKey: ZWTAXWXITAZUQP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 553.44, ALogP 3.21, HBA 9, HBD 2, PSA 137.45, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccc1
InChIKey: NJQVSLWJBLPTMD-LBPRGKRZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 230.31, ALogP 2.99, HBA 2, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc4c(c3)C[C@@H](C(=O)O)C4)sc2n1
InChIKey: KFKVTFVKKCAABS-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.48, ALogP 2.96, HBA 5, HBD 3, PSA 105.31, QED 0.62
Compound (SMILES): CC(Oc1cc(/C=C2\Sc3ncc(F)cc3C2=O)c(Br)c(F)c1O)c1cnc(N)nc1
InChIKey: JZDMUOJWWUMVNB-BNNQUZSASA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 507.32, ALogP 4.67, HBA 8, HBD 2, PSA 111.22, QED 0.49
Compound (SMILES): C[C@](O)(CN1CCc2cc(F)c(F)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: UPTPZDHQUUSVAL-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.81, ALogP 3.24, HBA 4, HBD 2, PSA 76.36, QED 0.84
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: NQAMTZUVRFRJCZ-VMMYIZNOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR D770_N771insNPG mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 0.133 nM (pChEMBL 9.880000114440918)
Descriptors: MW 533.63, ALogP 5.76, HBA 7, HBD 3, PSA 103.52, QED 0.2
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1cccs1
InChIKey: VNKHPMYYXSARFF-FCHUYYIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.59, ALogP 3.96, HBA 5, HBD 1, PSA 71, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: CAUKFPPYVDDRQR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.24, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): COc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cnc1OC
InChIKey: CHCJNBANVVJFQC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 627.54, ALogP 4.8, HBA 10, HBD 1, PSA 108.29, QED 0.24
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(O[C@H]4COC5(CNC5)C4)cc3)sc2n1
InChIKey: VQHOZOVCMZMAFY-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.55, ALogP 2.67, HBA 7, HBD 3, PSA 98.5, QED 0.55
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1
InChIKey: GPLSUJIVKJGVGZ-XNMGPUDCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 714.71, ALogP 4.22, HBA 9, HBD 5, PSA 213.81, QED 0.04
Compound (SMILES): Clc1ccc2oc(SCCN3CCCCCC3)nc2c1
InChIKey: UQKYDFLTQXRFCJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 310.85, ALogP 4.45, HBA 4, HBD 0, PSA 29.27, QED 0.78
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: UDMJZFWTHJHTRH-IKTQXJCUSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1609.82
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CNC(=O)CCCCCN)c4ccccc43)CC2)CC1
InChIKey: ZUGCJUUUBNUVGL-GUOBSTCESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 466.71, ALogP 5.63, HBA 4, HBD 2, PSA 63.29, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(=O)O)cc2)C3=O)c(C(=O)O)c1
InChIKey: QHHYWNMPTHJEOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 460.4, ALogP 3.14, HBA 6, HBD 3, PSA 150.31, QED 0.47
Compound (SMILES): COc1cc2c(cc1O)CC1c3cc(OC)c(OC)cc3CCN1C2
InChIKey: ZMCOANUSZBGLSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of dopamine-induced calcium flux preincubated for 60 mins at 37 degC followed by 15 mins incubation under room temperature and subsequent dopamine addition measured after 20 secs for 100 secs by calcium-4 dye based FLIPR assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cccc(Cn2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ccccc32)c1
InChIKey: UWTVTBUAJYQNJJ-DPJTZOKTSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 567.62, ALogP 1.46, HBA 11, HBD 4, PSA 178.89, QED 0.21
Compound (SMILES): C=C(C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F
InChIKey: DRYBQCBFGQYQGB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.4, ALogP 2.49, HBA 6, HBD 1, PSA 88.29, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: SGNMWLPVJYQXSL-PIWUVVQVSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 3696.22
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3c2nnc(-c3ccccc3)o2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: QVMSRLZADTZAKV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.56, ALogP 3.21, HBA 8, HBD 1, PSA 122.8, QED 0.46
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O
InChIKey: ZJIGIRXWBMNWPJ-PUJGGSSQSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of beta2 subunit of 20S proteasome in human erythrocytes using Boc-LRR-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.49, ALogP 2.15, HBA 5, HBD 3, PSA 90.29, QED 0.52
Compound (SMILES): Cc1cc(N2CCC3(CCN(C(C)c4ccc5sc(C)nc5c4)C3)C2)cc(C)n1
InChIKey: ZQCGYMDLNUAQOS-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells assessed as increase in O-GlcNAcylated protein level by Hoechst staining based microscopic method
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.6, ALogP 5.28, HBA 5, HBD 0, PSA 32.26, QED 0.59
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccco2)C1
InChIKey: YYBRTGMBVYRIBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 278.36, ALogP 4.05, HBA 2, HBD 1, PSA 32.17, QED 0.78
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1N
InChIKey: XQXXMXKIOLVKCL-DURWQBQJSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 781.77, ALogP 2.66, HBA 12, HBD 7, PSA 294.2, QED 0.02