lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(F)c3)nn2)c1
InChIKey: AILFXWXHESIMPD-GFCCVEGCSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.37, ALogP 3.18, HBA 5, HBD 1, PSA 77, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QMXZNOBQSXIKAD-DKIMLUQUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at N-terminal His-tagged XIAP-BIR3 domain (253 to 347 residues)(unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 431.54, ALogP -0.32, HBA 5, HBD 4, PSA 147.62, QED 0.42
Compound (SMILES): CCCCN(CCc1c[nH]c2c(O)cccc12)CCC1CCCCCC1
InChIKey: OCHGFFIEJDIPAT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to human recombinant BChE in enzyme-inhibitor complex
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 356.55, ALogP 5.88, HBA 2, HBD 2, PSA 39.26, QED 0.55
Compound (SMILES): Clc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: FDUOHWQWRILRCE-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 244.69, ALogP 3.35, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccccc4N)s3)cccc2s1
InChIKey: UQZFCZAYARDQIK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 237.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 407.52, ALogP 4.24, HBA 5, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Cc1cc(Nc2nc(NC3CCNCC3)nc3[nH]ncc23)n[nH]1
InChIKey: BWMYPJVJYVLPIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 273.4 nM (pChEMBL 6.559999942779541)
Descriptors: MW 313.37, ALogP 1.29, HBA 7, HBD 5, PSA 119.23, QED 0.49
Compound (SMILES): CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(CC(F)F)ccc4n3)cn2)CC1
InChIKey: GHVMKCWQHYDLSH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.52, ALogP 3.23, HBA 9, HBD 2, PSA 92.9, QED 0.56
Compound (SMILES): Clc1ccc2[nH]c3c(c2c1)CCNC3c1cccs1
InChIKey: XSMTYWOSTUNGOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 288.8, ALogP 4.12, HBA 2, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C/[N+](=O)[O-])cc1Nc1ccccn1
InChIKey: XHYLNXKQZCIXND-CSKARUKUSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 284.32, ALogP 3.14, HBA 5, HBD 1, PSA 71.3, QED 0.67
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2C[C@H](O)CN2c2nc(C)cc(C)c2C#N)c1
InChIKey: PBZCNJWUKKGARR-HKUYNNGSSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Displacement of tracer from recombinant Tb-labeled DNA polymerase theta (unknown origin) assessed as end point Kd using DNA as substrate preincubated for 30 mins followed by compound addition for 2 hrs by HTRF assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 364.45, ALogP 2.48, HBA 5, HBD 1, PSA 80.46, QED 0.9
Compound (SMILES): Cc1nnc(N[C@H](C)c2cccc(C#N)c2)c2cc(N3CCOCC3)ncc12
InChIKey: OESPAJDWDOVVTN-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibiting SOS1-Mediated GTP Nucleotide Exchange by Blocking Mant-GDP Exchange: Table 24: This Example illustrates that exemplary compounds of the present invention prevent KRas-mediated GTP nucleotide exchange mediated by SOS1 to inhibit KRas activity thereby inhibiting the generation of the downstream effector pERK. MKN1 cells (15,000/w) or H358 (30,000/w) were seeded in a black clear flat bottom 96-well cell culture plate (Corning, #3904) and incubated at 37° C. overnight. Assay day 1, cells were dosed with compounds of Formula (I) with a 10 μm starting concentration and serially diluted 3× for a total of 9 concentrations. The cells were incubated for approximately 0.5-1 hour with the compounds solubilized in DMSO at 37° C. Cells were immediately fixed by adding 50 μL of 4% formaldehyde to all wells in a fume hood and the plates were incubated for 20 minutes at room temperature. The formaldehyde was discarded from the plates and 150 μL of ice-cold methanol was added to permeabilize the cells for 10 minutes at −20° C. The methanol was discarded from each of the plates and any liquid remaining in the plate by tapping the plate against paper towels. Cells were then blocked with 150 μL of Odyssey blocking buffer (LI-COR Biosciences #927-50010) using 0.05% Tween for 1 hour at room temperature on a shaker. The blocking buffer was discarded and 50 μL of primary antibodies pERK (cell signaling Technology #9101L; Rabbit, 1:500) and GapDH (Millipore #MAB34; Mouse, 1:5000) diluted in Odyssey blocking buffer was added. The plates were incubated overnight at 4° C. on a shaker. On Assay Day 2, the primary antibody solution was removed. Each plate was washed 3× times with 150 μL of 1×PBST (PBS+0.1% Tween 20) and incubated with 50 μL of secondary antibodies: Anti-Rabbit (LI-COR Biosciences #926-32211) and Anti-Mouse (LI-COR Biosciences #68070) at 1:800 dilution in Odyssey blocking buffer with Tween at room temperature on a shaker for 2 hours (protected from light). The secondary antibody solution as removed and each plate was washed with PBST 3× times. Any liquid remaining was discarded and the plate was imaged using the Licor Odyssey machine according to the manufacturer's instruction, using a set focus length at 3 mm and both 800 nm and 700 nm filters. The GAPDH normalized scan values for each well were divided by the average of vehicle wells to get the % of pERK inhibition. The IC50 values were then calculated with the Graph pad Prism software.
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 374.45, ALogP 3.21, HBA 7, HBD 1, PSA 86.96, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(CO)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GAFSLIGIDICZRF-UTFYOTOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP stably expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 524.57, ALogP 3.79, HBA 9, HBD 1, PSA 129.34, QED 0.46
Compound (SMILES): CCCCN(CCc1c[nH]c2c(OC(=O)C(C)C)cccc12)CCC1CCCCCC1
InChIKey: QUOFUFOKIMRNON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 426.65, ALogP 6.73, HBA 3, HBD 1, PSA 45.33, QED 0.25
Compound (SMILES): c1cc2c(cc1CNCC1(N3CCCC3)COC1)OCCO2
InChIKey: WRKDQLSLVPGFPV-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 304.39, ALogP 1.41, HBA 5, HBD 1, PSA 42.96, QED 0.89
Compound (SMILES): [2H]C([2H])([2H])N1CCC[C@@H]1Cc1c[nH]c2cccc(O)c12
InChIKey: XYRKPZYRLSWABB-KMKPOHAJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor incubated for 90 mins by Microbeta2 scintillation counting analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 230.31, ALogP 2.51, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): Cl.NC/C(=C/F)[C@H]1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-RSJNHROISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(-c2ccccn2)c1
InChIKey: QDMWTNUZGRPLNU-VQHVLOKHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 226.24, ALogP 3, HBA 3, HBD 0, PSA 56.03, QED 0.6
Compound (SMILES): CC1Nc2c(c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)OCC1(C)C
InChIKey: PPADEHLCGUTNFC-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.9, ALogP 4.42, HBA 7, HBD 2, PSA 91.97, QED 0.59
Compound (SMILES): Fc1cccc(-c2nnn3c2CO[C@@H]2CN(Cc4ccccc4)C[C@H]23)c1
InChIKey: XUDWTQIZHUWYLB-IEBWSBKVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.4, ALogP 3.04, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc3cccn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1
InChIKey: VPKZJIMGHZBSAN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 422.53, ALogP 2.88, HBA 5, HBD 2, PSA 78.84, QED 0.66
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2ncsc12
InChIKey: UDCSAFOSROJLQM-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-induced calcium response incubated for 10 mins followed by addition of CXCL8 AF647 measured by FLIPR Tetra system method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 368.43, ALogP 3.45, HBA 7, HBD 2, PSA 70.93, QED 0.51
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)cc1)c1ccc2c(c1)OCO2
InChIKey: IPAXQJYDJZNAFF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 1447 nM (pChEMBL 5.840000152587891)
Descriptors: MW 316.34, ALogP 2.25, HBA 5, HBD 3, PSA 79.82, QED 0.58
Compound (SMILES): C/C(=N/NC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccc(Br)cc1Br
InChIKey: VEBNBNJHKCTJBR-JMIUGGIZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.19, ALogP 4.16, HBA 4, HBD 2, PSA 87.63, QED 0.5
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc2ccccc2c1
InChIKey: MBOPYKZQVGYOJO-FGUUHEIUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.55, ALogP 6.64, HBA 3, HBD 1, PSA 38.05, QED 0.39
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(C#N)cc(NC(=O)c2ccc(F)cc2)c1
InChIKey: SRXAZMFXOIUPOP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 458.54, ALogP 4.72, HBA 4, HBD 2, PSA 85.23, QED 0.49
Compound (SMILES): O=C(Nc1cc(-n2cnc(C3CC3)c2)cc(C(F)(F)F)c1)c1cccc(C#Cc2cnc3cccnn23)c1
InChIKey: SFZAKXGSLNWKGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 512.5, ALogP 5.46, HBA 6, HBD 1, PSA 77.11, QED 0.32
Compound (SMILES): CC(N)C1CN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIKey: JNNMLMQTWIYXOB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 457.89, ALogP 5.15, HBA 4, HBD 2, PSA 70.83, QED 0.44
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc(OC)c(OC)c4)nc4ccccc34)ccc21
InChIKey: WIOLBSANTGEQEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 530.61, ALogP 4.79, HBA 7, HBD 2, PSA 125.54, QED 0.31
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C2CC(=O)c3c(OC(=O)N(C)CC)cc(OC(=O)N(C)CC)cc3O2)cc1
InChIKey: IIGQDHXPZZVVIP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 527.57, ALogP 4.74, HBA 8, HBD 0, PSA 114.92, QED 0.51
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2cc(C(N)=O)ccc21
InChIKey: YVWCSKRSJPBFSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 285.73, ALogP 2.99, HBA 3, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): Cc1cccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)c1
InChIKey: FTQBNTYNRDNARK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 407.81, ALogP 5.62, HBA 5, HBD 1, PSA 98.27, QED 0.35
Compound (SMILES): Cc1ccc(OCC(C)C)cc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: UDNNHVSKYNMZBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 438.5, ALogP 5.88, HBA 4, HBD 1, PSA 64.99, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccc(F)cc3)nc(Nc3ccccc3)n2)cc1
InChIKey: ZRKHVDWSWUQPKJ-AFUMVMLFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 478.51, ALogP 3.59, HBA 9, HBD 4, PSA 147.28, QED 0.22
Compound (SMILES): NC(=O)c1ccc(OCC2CCC2)cc1
InChIKey: BFGNGDGWDOFCPT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 205.26, ALogP 1.96, HBA 2, HBD 1, PSA 52.32, QED 0.82
Compound (SMILES): COc1ccc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)cc1
InChIKey: CWKFGLGCGSWELQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.41, ALogP 3.19, HBA 7, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)CS(C)(=O)=O)C2
InChIKey: GTVLCHCOKLXHLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 459.5, ALogP 2.69, HBA 7, HBD 0, PSA 102.6, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)NC(=O)Cc2ccc(F)cc2)ncc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: ZXAMVJNNDJRGFG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.47, ALogP 4.01, HBA 7, HBD 2, PSA 111.03, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VKBVKOURJLIITC-CPIJZORTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 461.91, ALogP 1.5, HBA 10, HBD 4, PSA 134.78, QED 0.43
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCC(CSc4nccn4C)CC3)ccc2O1
InChIKey: KVNPWAKYZYTRQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 407.56, ALogP 2.94, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): CC(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HBEMWXGKKMNCNY-OGGLDSASSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1076.35
Compound (SMILES): Nc1nc2c(ncn2[C@H]2O[C@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIKey: RFCBNSCSPXMEBK-UUOQASLPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human L929 cells assessed as IFN-beta RNA level measured after 4 hrs by qRT-PCR analysis
Measurement: EC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OCCF)cc3c1[C@H](C2)N(C)CC3
InChIKey: JLGQGVFCWNHQOS-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from 5-HT2C receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 387.45, ALogP 3.81, HBA 5, HBD 0, PSA 40.16, QED 0.75
Compound (SMILES): CC(C)C(=O)c1c(O)c2c(c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIKey: JQOOCQQOCBSNIP-MOPGFXCFSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(Cc5ccc(NC(=O)CCCCCCC(=O)NO)cc5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: BUZSLVYCGVAKCK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 775.95, ALogP 6.02, HBA 10, HBD 5, PSA 177.58, QED 0.05
Compound (SMILES): CNC(=O)C1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1
InChIKey: URIYZCBXTNEXJL-IBVKSMDESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 2.77, HBA 9, HBD 3, PSA 119.4, QED 0.46
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cc(C#N)ccc3nc21
InChIKey: XQDLLZJPLZASLJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.39, ALogP 2.45, HBA 7, HBD 3, PSA 143.84, QED 0.49
Compound (SMILES): O=C(CCCCc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccc(C(F)(F)F)cc3)n2)o1)NO
InChIKey: QAXZYFCMHHCIBX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 495.46, ALogP 5.67, HBA 6, HBD 3, PSA 116.93, QED 0.15
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2ccc3ccccc3n2)cc1OC
InChIKey: FAUQUDLQMVCUDE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.49, ALogP 3.5, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): Clc1cccc(Cn2ccc3c(NCC4CCOC4)nc4ccccc4c32)c1
InChIKey: UEHIIYLTRPHBJY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 391.9, ALogP 5.34, HBA 4, HBD 1, PSA 39.08, QED 0.5
Compound (SMILES): CCN(c1cc(-c2ccc(OCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: KXXLWFHHTLWJNO-QLKFWGTOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled JQ1 from His6/TEV cleavage site fused human BRD4 (residues N44 to E168) expressed in Escherichia coli BL21 (DE3) incubated for 60 min by Fluorescence polarization assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 929.59, ALogP 8.99, HBA 11, HBD 3, PSA 155.83, QED 0.09
Compound (SMILES): CC(=O)Nc1ccccc1OCc1cn(CCNC(=O)C(CC(C)C)C(=O)NO)nn1
InChIKey: OJABORXYWINGBT-UHFFFAOYSA-N
Target: Collagenase ColQ1 (SINGLE PROTEIN), Bacillus cereus
UniProt: B9J3S4
Assay: Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 expressed in Escherichia coli NiCo21(DE3) cells incubated for 144 seconds by FRET based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.48, ALogP 1.1, HBA 8, HBD 4, PSA 147.47, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: FNXRMYXIFMHONZ-HUKDYVGWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as stimulation intracellular calcium mobilization measured after 180 secs by Fluo-3-AM dye based fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 4224.73
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N3CCC3)cc1)n2CCC(C)C
InChIKey: HTNKYLZCROSXPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 476.62, ALogP 5.36, HBA 5, HBD 0, PSA 67.67, QED 0.42
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C)n1
InChIKey: JJJRZCWJAUIUNZ-YDXQKAQTSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 550.93, ALogP 2.61, HBA 10, HBD 3, PSA 131.34, QED 0.32
Compound (SMILES): Nc1ncc(-c2cn(CCCCCCC(=O)NO)c(=O)c(N3CCOCC3)n2)cn1
InChIKey: OJWWHZSNGMHNCV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 417.47, ALogP 0.58, HBA 10, HBD 3, PSA 148.49, QED 0.3
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C=O)cc(OCCCN3CCOCC3)c2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIKey: QUOUZMINIBQVEY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity to C-terminal domain STING HAQ mutant (139 to 379 residues) in human PBMC assessed as IFN-beta secretion
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 836.95, ALogP 3.86, HBA 15, HBD 3, PSA 223.8, QED 0.08
Compound (SMILES): CCOCCCNC(CO)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
InChIKey: SONANXYUXKGBQC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.22, ALogP 3.1, HBA 4, HBD 3, PSA 67.51, QED 0.48
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(F)(F)C(O)C4)ncc3Cl)ccc21
InChIKey: TUBBGJWQRZERCH-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 496.95, ALogP 2.89, HBA 9, HBD 3, PSA 108.44, QED 0.48
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(C#N)c5)CC4)cnn3c2C)cc1
InChIKey: HYEBDKFHFOQJLV-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 464.57, ALogP 4.08, HBA 6, HBD 0, PSA 77.53, QED 0.45
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(NC(=O)CCCCCCC(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: CKKMTTRRFWJCCL-SANMLTNESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins by fluorescence based multimode microtiter plate reader assay
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 662.22, ALogP 6.61, HBA 9, HBD 4, PSA 150.6, QED 0.08
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3n2)c(OCc2ccccc2)c1
InChIKey: SYCQSQPJDMWQFG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 518.62, ALogP 5.55, HBA 6, HBD 0, PSA 59.31, QED 0.28
Compound (SMILES): N#Cc1ccc(C2C3=C(CCCC3=O)n3c(=O)c4ccccc4c(=O)n32)cc1
InChIKey: VGHWJVFZJZHZOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 204.93 nM (pChEMBL 6.690000057220459)
Descriptors: MW 369.38, ALogP 2.6, HBA 6, HBD 0, PSA 84.86, QED 0.66
Compound (SMILES): Nc1n[nH]c2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c12
InChIKey: QLPFNBHARCBAOR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human recombinant full length GST-tagged MNK2 expressed in insect cells using S6 peptide as substrate in presence of [gamma-33P]-ATP incubated for 60 mins by by radiometric scintillation counting method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 304.33, ALogP 4.01, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCCc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: BBLILVUNGQIPRM-VKKZGUSMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of calcium mobilization by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 877.95, ALogP 7.55, HBA 13, HBD 6, PSA 197.74, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)B(O)O
InChIKey: AFAPDUQLUWIMPW-LBPRGKRZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 249.12
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)cn1
InChIKey: BDWOLIFPVUSXBW-LJAQVGFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human11beta-HSD1 in human PBMC cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 481.55, ALogP 3.78, HBA 5, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SXFHTGCTQJDRTF-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 402.65
Compound (SMILES): Cc1nc(NCc2c(F)ccc3c2CCO3)sc1-c1ccnn1C
InChIKey: CWTSSRABGHQCLL-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of human EED (76 to 441 residues) expressed in Escherichia coli strain BL21(DE3) by alpha screen assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 344.42, ALogP 3.54, HBA 6, HBD 1, PSA 51.97, QED 0.79
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c2cc[nH]c2n1
InChIKey: JGZIBNHPQKQIBG-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 351.8, ALogP 4.73, HBA 5, HBD 3, PSA 88.85, QED 0.49
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccc(F)cc1)C2)c1ccccc1
InChIKey: QAKIFANVEMXIBS-LGNPHWTCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-O-tolylguanidine from sigma 2 receptor in rat liver membrane by competitive radioligand receptor binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 337.44, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-n3cnc(C4CC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: IMRBVWVCTYQNMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 542.52, ALogP 5.47, HBA 7, HBD 1, PSA 86.34, QED 0.3
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCc3ccccc32)cc1
InChIKey: RPCMTLXSDIBBNI-QHCPKHFHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.49, ALogP 4.41, HBA 3, HBD 2, PSA 85.23, QED 0.61
Compound (SMILES): O=C1CC2(CCC(c3ccc(O)cc3)CC2)C1
InChIKey: CSUQKBOYWWCPCX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of coactivator binding to human ERbeta ligand binding domain by TR-FRET assay
Measurement: IC50 = 1639 nM (pChEMBL 5.789999961853027)
Descriptors: MW 230.31, ALogP 3.4, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(CN)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: MEVVUPMKXFUAFJ-UUOWRZLLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.56, ALogP 3.58, HBA 6, HBD 2, PSA 95.06, QED 0.51
Compound (SMILES): CCCC(=O)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: VPRRJRDVBHZDIE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 169.7 nM (pChEMBL 6.769999980926514)
Descriptors: MW 364.53, ALogP 4.52, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CC(C)CCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](C)c1nc2cccc(-c3ccccc3)c2[nH]1)C(C)C
InChIKey: UPVNFSLCKUJQAW-KICBXSSHSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to MBP-tagged human recombinant ENL (489 to 559 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 756.99, ALogP 4.48, HBA 7, HBD 6, PSA 191.41, QED 0.12
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(OCc2ccccc2)n1
InChIKey: HYVRWWCUPYAFTR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 360.18
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1CC1CCOC1
InChIKey: BKRGDZWMDGXZPS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 383.46, ALogP 4.47, HBA 5, HBD 1, PSA 68.62, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CNC(=O)CCl)NC(=O)CN2CCOCC2)cc1
InChIKey: OWTHYRYJQYKYDQ-GSDHBNRESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 672.18, ALogP -1.13, HBA 8, HBD 6, PSA 201.06, QED 0.11
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cc(F)cc(NC(=O)CN(C)C)c2)CC1
InChIKey: MQDVXCWTNYLOEE-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using Ub-Rho as substrate incubated for 5 mins by enzymatic assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.62, ALogP 4.57, HBA 4, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)ccc3o2)cc1
InChIKey: BJSIVXYQIGFUCG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 466.29, ALogP 5.98, HBA 5, HBD 1, PSA 98.27, QED 0.29
Compound (SMILES): C#CC(C)N(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OUPIKZKLVSUKAU-FWMLXHAGSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Inhibition of full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS by isothermal titration calorimetry assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 419.44, ALogP -1.85, HBA 11, HBD 5, PSA 185.87, QED 0.3
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1C[C@H]2CC[C@@H](C1)N2c1ncnc2c1N(C)CC(=O)N2)c1ccc(Cl)cc1
InChIKey: ZXAFEJJOSZHVME-HSALFYBXSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 498.03, ALogP 2.48, HBA 7, HBD 2, PSA 93.7, QED 0.63
Compound (SMILES): COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(C(F)(F)F)ccc12)C(=O)O
InChIKey: ITUSCLRGOZYBSW-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding Assay: Microplates were coated with recombinant human integrin αVβ6 (2 μg/mL) in PBS (100 μL/well 25° C., overnight). The coating solution was removed, washed with wash buffer (0.05% Tween 20; 0.5 mM MnCl2; in 1×TBS). The plate was blocked with 200 μL/well of Block Buffer (1% BSA; 5% sucrose; 0.5 mM MnCl2; in 1×TBS) at 37° C. for 2 h. Dilutions of testing compounds and recombinant TGFβ1 LAP (0.67 μg/mL) in binding buffer (0.05% BSA; 2.5% sucrose; 0.5 mM MnCl2; in 1×TBS) were added. The plate was incubated for 2 hours at 25° C., washed, and incubated for 1 hour with Biotin-Anti-hLAP. Bound antibody was detected by peroxidase-conjugated streptavidin. The IC50 values for testing compounds were calculated by a four-parameter logistic regression.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 560.62, ALogP 4.63, HBA 8, HBD 3, PSA 112.5, QED 0.24
Compound (SMILES): N=c1nc(N)c2c(C(F)(F)F)cc(-c3ccccc3)nc2[nH]1
InChIKey: AHLKXFPBCIRJTL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor expressed in CHO cells measured by radioligand binding assay
Measurement: Ki = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.26, ALogP 2.71, HBA 4, HBD 3, PSA 91.44, QED 0.65
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CCC3)ccc12
InChIKey: MWPKIJXVHHDLCZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 246.27, ALogP 1.4, HBA 3, HBD 2, PSA 74.95, QED 0.86
Compound (SMILES): COCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: LLTSRXXFKBIVDH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 237.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.5, ALogP 3.51, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): COc1cccc(CC(=O)OC2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIKey: JXNSEEZSSPOGPN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 628.75, ALogP 6.04, HBA 7, HBD 1, PSA 111.24, QED 0.21
Compound (SMILES): COC(=O)c1sccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: BYSAAOALYCZSFU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Binding affinity to CM5 sensor chip immobilized human PARP14 MD2 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant measured after 6 mins by SPR analysis
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.35, ALogP 3.26, HBA 7, HBD 1, PSA 115.61, QED 0.46
Compound (SMILES): O=C1NC(N2CCN(c3ccc(F)cc3)CC2)=N/C1=C\c1ccc2c(c1)OCCO2
InChIKey: HLOKDFAILZNLKF-AQTBWJFISA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.43, ALogP 2.25, HBA 6, HBD 1, PSA 66.4, QED 0.77
Compound (SMILES): C[C@H](C(=O)NCc1ccccc1F)N1C(=O)CCC1=O
InChIKey: IGUNWCNGGGHVCW-SECBINFHSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Activation of human EAAT2 transfected in Glial cells assessed as glutamate uptake
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 278.28, ALogP 0.98, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1cccc(NCC(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)c1
InChIKey: QMWFPTOYMMYDJE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 33510 nM (pChEMBL 4.46999979019165)
Descriptors: MW 576.54, ALogP 6.5, HBA 9, HBD 3, PSA 123.43, QED 0.17
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1OC
InChIKey: TUBVOAQAKUPGHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human CHEP cells assessed as inhibition of EPO-induced cell survival preincubated for 1 hr followed by EPO addition and measured after 48 hrs by CellTiter-Glo luminescent assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 407.43, ALogP 4.03, HBA 8, HBD 3, PSA 114.3, QED 0.44
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCOCC3)cc12
InChIKey: RUJOXYSKOPZNFZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 326.37, ALogP 4.27, HBA 3, HBD 1, PSA 47.14, QED 0.78