lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cnc(OC)c(C)c4)cc23)C1
InChIKey: LESQOQKTGJFQCM-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 397.5, ALogP 3.49, HBA 7, HBD 1, PSA 80.24, QED 0.71
Compound (SMILES): COc1cc(CCNCc2cccc(O)c2)c(OC)cc1C#N
InChIKey: RTWSFJCMCLECPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as mini Galphaq recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.37, ALogP 2.61, HBA 5, HBD 2, PSA 74.51, QED 0.77
Compound (SMILES): N#CCc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccnc(N[C@@H]3CCN(C(=O)C4CC4)C3)n2)n1
InChIKey: IHKVJMUPCKDKOP-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 482.38, ALogP 4.12, HBA 7, HBD 1, PSA 99.73, QED 0.57
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4cnc5cn[nH]c5c4)CC3)cc2[nH]c1=O
InChIKey: GVBZXJBCNDEVRT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 389.46, ALogP 2.08, HBA 6, HBD 2, PSA 93.8, QED 0.56
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)C[C@H]1C)c1ccc(Cl)cc1
InChIKey: JNHNQKIFPQKEFS-MBOZVWFJSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.03, ALogP 3.39, HBA 6, HBD 2, PSA 90.46, QED 0.65
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]ccc12)[C@H]1CCCNC1
InChIKey: CEPPOYASQJVNOB-JTQLQIEISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 271.32, ALogP 1.47, HBA 3, HBD 3, PSA 73.99, QED 0.77
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)c2)c1
InChIKey: LUYQCPFUZIYKJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 548.62, ALogP 6.1, HBA 6, HBD 1, PSA 75.52, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: NMMRTJBOGUWCEQ-HDCKLXEVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 3073.65
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cc(N4CC(O)C4)ncc3C(F)(F)F)n2)cn1
InChIKey: PDQWWZCYXKWWON-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in human SH-SY5Y cells assessed as inhibition of tetracycline induced LRRK2 phosphorylation at Ser935 residue incubated for 90 mins by MSD assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 418.38, ALogP 2.33, HBA 7, HBD 2, PSA 96.17, QED 0.68
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nccc3C)[C@H](C)C2)cn1
InChIKey: SQQCZTRSSXULOZ-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 495.53, ALogP 3.26, HBA 9, HBD 0, PSA 89.27, QED 0.52
Compound (SMILES): COc1ccc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)cc1OC
InChIKey: WNONANCMNJODEV-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 367.43, ALogP 3.2, HBA 8, HBD 1, PSA 88.08, QED 0.58
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(N)c4)s3)c(Cl)ccc2s1
InChIKey: APFNHVLSKHGTGM-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 = 1453.3 nM (pChEMBL 5.840000152587891)
Descriptors: MW 441.97, ALogP 4.89, HBA 5, HBD 3, PSA 98.21, QED 0.38
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1nnc(-c2ccc(O)cc2)o1
InChIKey: LXURFDLQZCTFJP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 309.32, ALogP 3.03, HBA 5, HBD 1, PSA 79.46, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNCCC(=O)c2ccccc2)cc1
InChIKey: XLRZAKMJZKOOAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 347.4, ALogP 0.84, HBA 5, HBD 3, PSA 118.36, QED 0.39
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(NC(=O)c4cccc(C#N)c4)c3Cl)CC2=O)CCO1
InChIKey: AWSRDDSRQUJMAJ-LCAJTWGOSA-N
Target: Plasmepsin IX (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8ILG2
Assay: Inhibition of Plasmodium falciparum PMIX by FRET assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.97, ALogP 4, HBA 5, HBD 3, PSA 118.31, QED 0.61
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](n2cc(C(C)(C)O)nn2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: XFMKGCGFIYUQEH-ZZMDVGKSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 10 mins
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 740.84, ALogP 6.04, HBA 11, HBD 3, PSA 174.21, QED 0.19
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIKey: CRFVFHLDKGRKTO-IPIHTMMZSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 596.78, ALogP 4.32, HBA 6, HBD 2, PSA 93.8, QED 0.38
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3cc(NC(=O)C[C@H](N)C(=O)O)ccc3[nH]1)n2Cc1ccccc1
InChIKey: YBNRNNBTDHTLSY-AWEZNQCLSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 534.56, ALogP 1.24, HBA 10, HBD 5, PSA 193.78, QED 0.19
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3CCCOc2ccc(C(=O)Nc3ccccc3N)cc2)o1
InChIKey: ZNVPCIUEQCSSIG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 483.53, ALogP 4.28, HBA 9, HBD 3, PSA 147.11, QED 0.22
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(C#CC4CC4)cc13)CCCC2
InChIKey: ZPQLOIBNJAOMDO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 328.42, ALogP 3.85, HBA 3, HBD 2, PSA 67.59, QED 0.62
Compound (SMILES): O=C(NC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: QGOGFCJCLFWXST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 535.57, ALogP 5.48, HBA 4, HBD 3, PSA 90.12, QED 0.31
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccc(F)c2)c1
InChIKey: AUAVVJVUZIVRMU-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 = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 433.53, ALogP 4.85, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccccc5)CC4)C3)c2cc1OC
InChIKey: ZVHMLPIQFOBSEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.56, ALogP 3.3, HBA 7, HBD 0, PSA 53.96, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc(Nc3ccccc3)n2)cc1
InChIKey: IHHMGOHBQQDXBP-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 494.97, ALogP 4.11, HBA 9, HBD 4, PSA 147.28, QED 0.21
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)C2CCCCC2)C(=O)O)c1
InChIKey: VKFRLXHEIUAYBJ-DGPALRBDSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 670.78, ALogP 5.29, HBA 8, HBD 5, PSA 180.72, QED 0.07
Compound (SMILES): C[C@H](F)Cn1ccc2nc(Nc3cnn(C4CCN(C)CC4)c3)nc(NC3(C)CC3)c2c1=O
InChIKey: AQXBTRKLRVCCRH-HNNXBMFYSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 454.55, ALogP 3.32, HBA 9, HBD 2, PSA 92.9, QED 0.57
Compound (SMILES): Nc1ccc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cn1
InChIKey: MBIXOXMOHXFUFZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 251.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.35, ALogP 5.12, HBA 4, HBD 3, PSA 89.27, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(-c2cn(-c3ccc(CN4CCC(C(=O)[O-])CC4)cc3)nn2)cc1.[Na+]
InChIKey: QPZMMWDVXJUAOV-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 4.53, HBA 5, HBD 1, PSA 71.25, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@@H](F)Cl
InChIKey: AZMUHUYPUWGKJR-ULFGMLNVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Irreversible inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli using Ac-Abu-Tle-Leu-Gln-MCA as fluorogenic substrate assessed as inhibition constant incubated for 60 mins by multimode plate reader analysis
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 497.93, ALogP 1.98, HBA 4, HBD 4, PSA 123.4, QED 0.33
Compound (SMILES): COC(=O)CCCCCCCCCCCNC(=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: KWJLSFDBLXMCOF-FYOUTLFMSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1005.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-ZILBRCNQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP-1 reporter cells incubated for 4 hrs in presence of lipofectamine 2000 by QUANTI-Luc assay
Measurement: EC50 = 154.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XYJHOOBOWOGYAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 626.56, ALogP 7.58, HBA 6, HBD 4, PSA 104.1, QED 0.11
Compound (SMILES): N#Cc1cccnc1N1CCN(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: RTVQLAGHMGMPSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells measured after 1.5 hrs by Microbeta plate reader method
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 459.43, ALogP 3.59, HBA 6, HBD 0, PSA 49.64, QED 0.66
Compound (SMILES): CC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccc5c(c4)OCCO5)cccc23)cc1OCc1cccc(C#N)c1
InChIKey: JWLQHYGZYCOGIH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 40.82 nM (pChEMBL 7.389999866485596)
Descriptors: MW 639.11, ALogP 5.8, HBA 10, HBD 3, PSA 138.98, QED 0.16
Compound (SMILES): O=C(Nc1ccccc1)n1sc2cc(F)ccc2c1=O
InChIKey: ILRVWLNMGUFCNJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 288.3, ALogP 3.28, HBA 4, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): C[N+]1(CCOc2ccc(/C=C/c3ccccc3)cc2)CCCC1.[I-]
InChIKey: LWXUOTSNAAEFIE-RRABGKBLSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 308.45, ALogP 4.48, HBA 1, HBD 0, PSA 9.23, QED 0.56
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4csc5c(=O)cc(N6CCOCC6)oc45)cc3)nc2n1C1CCCC1
InChIKey: XJKTXWSMMWPNTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 584.7, ALogP 5.66, HBA 10, HBD 1, PSA 105.73, QED 0.27
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cccc(C4=CCCC4)c3nc21
InChIKey: SYLSYSWIXYFDKL-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 413.48, ALogP 4.14, HBA 6, HBD 3, PSA 120.05, QED 0.47
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCC(=O)O)c2)C1
InChIKey: VFDKHTUJTYFRFG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.33, ALogP 2.93, HBA 4, HBD 2, PSA 86.71, QED 0.76
Compound (SMILES): CCCNNC(=O)c1cnc(NCc2ccc(CNC(C)=O)cc2)nc1
InChIKey: YAOGWCTZUZTXLI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.43, ALogP 1.37, HBA 6, HBD 4, PSA 108.04, QED 0.4
Compound (SMILES): Cc1cccc(-c2onc3ccc(/C=C/C(=O)O)cc23)c1
InChIKey: WMRZQTYUUQFREP-SOFGYWHQSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 279.3, ALogP 3.9, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cc(F)cc(F)c2C(=O)O)cc1
InChIKey: QRBAKDKCBMOLDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding affinity to recombinant human N-terminal MBP tagged/C-terminal His-tagged human PLK3-PBD (335 to 646 residue) expressed in Escherichia coli expression system using GPLATS[pT]PKNG as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.44, ALogP 5.82, HBA 2, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): Cl.Nc1c(Br)cc(C(CO)NC2CCCC2)cc1C(F)(F)F
InChIKey: FBMUXNBHXVCLLD-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 367.21, ALogP 3.62, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): O=C(c1nn(Cc2ccc(F)cc2)c2ccccc12)N1CCN(c2ncccn2)CC1
InChIKey: FEYNAFSYLAYPQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and measured by fluorometric assay
Measurement: IC50 = 135.59 nM (pChEMBL 6.869999885559082)
Descriptors: MW 416.46, ALogP 2.98, HBA 6, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4c[nH]c5ncccc45)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: SJUQKDVJBTWAHR-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 620.8, ALogP 5.23, HBA 6, HBD 2, PSA 93.8, QED 0.27
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(C)=O)C(=O)OC)c1
InChIKey: ZEXKNHLUVATLDE-VPUSJEBWSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 616.69, ALogP 3.82, HBA 9, HBD 4, PSA 169.72, QED 0.08
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AYBJEFYSKMWAOC-ZHACJKMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 332.38, ALogP 2.15, HBA 5, HBD 2, PSA 98.49, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc3c(c2)OS(=O)(=O)CC=C3)cc1
InChIKey: XBHKREYTVUQTNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.35, ALogP 3.1, HBA 4, HBD 0, PSA 52.6, QED 0.8
Compound (SMILES): COc1ccc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c1
InChIKey: AAPAORIXJDXFOD-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 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 396.41, ALogP 4.85, HBA 4, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NCC(=O)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: IJXZARVUXLPDMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 373.39, ALogP 0.22, HBA 6, HBD 4, PSA 142.75, QED 0.55
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2cc(C3CC3)cnc21
InChIKey: ILXVHUCIJXHLFY-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of full length Nano-luc fused PKMYT1 in human HEK-293T cells incubated for 2 hrs by cell based NanoBRET target engagement assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.4, ALogP 2.91, HBA 5, HBD 3, PSA 107.16, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: VPDXHHAMMHFWEA-KNIQQNQGSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 4175 nM (pChEMBL 5.380000114440918)
Descriptors: MW 932.09, ALogP -1.3, HBA 12, HBD 9, PSA 335.46, QED 0.06
Compound (SMILES): Cc1cc(NC(=O)CNc2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: CVMIMDMAWXUFEM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 417.32, ALogP 2.91, HBA 6, HBD 2, PSA 93.09, QED 0.78
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(NC(C)=O)ccc2O)ccc1=O)Cc1cccc(F)c1
InChIKey: UUODPXIRRTZBLM-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 480.58, ALogP 4.8, HBA 6, HBD 2, PSA 87.46, QED 0.29
Compound (SMILES): CC(=O)OCc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)C2(C)C
InChIKey: PSKURLYZNQOBMG-HNNXBMFYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 368.39, ALogP 2.97, HBA 6, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): C#CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: JGXUYZADSXMCRA-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant full length LIMK2 (330 to 632 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 418.52, ALogP 4.15, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: HLWFBXQPNMBWJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 593.01, ALogP 7.21, HBA 6, HBD 4, PSA 104.1, QED 0.14
Compound (SMILES): C[C@H](CCC(=O)N1CCC(Oc2ccc(B(O)O)cc2)CC1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZIFDOLGFKFUTEG-SRAOFPMWSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity assessed as reduction in choline release using 14:0 LPC as substrate measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 595.63
Compound (SMILES): O=c1[nH]c2ccccc2nc1/C=C/c1ccccn1
InChIKey: YKUZPPLSIAFQNK-CMDGGOBGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.27, ALogP 2.49, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(OCCN(C)C)nn23)c1
InChIKey: FRKAXDIDQXFEFR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 420.48, ALogP 1.49, HBA 9, HBD 1, PSA 102.47, QED 0.48
Compound (SMILES): CC(C)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIKey: SBOSGSUHADDAHF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of estradiol by luciferase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 550.65, ALogP 8.04, HBA 5, HBD 2, PSA 53.18, QED 0.2
Compound (SMILES): CCCCNC(CO)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
InChIKey: RDUAUUVPZRYLGY-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 355.2, ALogP 3.47, HBA 3, HBD 3, PSA 58.28, QED 0.54
Compound (SMILES): Cc1cc(-c2n[nH]cc2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)cc(C)n1
InChIKey: WGWMFTZBMNPELG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 404.5, ALogP 4.07, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): Cc1cc(Br)cc(C)c1OCC(=O)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: ICWISHUNHXKOMC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE by Ellman's spectrophotometric method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 460.42, ALogP 3.38, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Nc1nc(C(=O)NCCc2ccc3c(c2)OCO3)cn2c1nc1ccccc12
InChIKey: FIMLSBSFZOAVBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 263.7 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.39, ALogP 2.17, HBA 7, HBD 2, PSA 103.77, QED 0.57
Compound (SMILES): Cc1ccccc1C1(C(=O)Nc2ccn(-c3cncc(F)c3)n2)CC1
InChIKey: VYMXQGMWSIPYGR-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.37, ALogP 3.39, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): O=c1[nH]c2ccc(-c3cccc(P(=O)(O)O)c3)cc2[nH]c1=O
InChIKey: CIJYDEOKXVCADS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 318.23, ALogP 0.69, HBA 3, HBD 4, PSA 123.25, QED 0.41
Compound (SMILES): COc1cc(-c2noc(-c3cc(Cl)ccc3-n3cncn3)n2)cc(F)c1OC
InChIKey: YTOASTSIZJGUOZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.79, ALogP 3.79, HBA 8, HBD 0, PSA 88.09, QED 0.5
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4CCC(O)CC4)cc3)n2)c1Cl
InChIKey: ZNIOWBWPMQECHE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 2164 nM (pChEMBL 5.670000076293945)
Descriptors: MW 568.47, ALogP 5.71, HBA 10, HBD 3, PSA 117.55, QED 0.24
Compound (SMILES): O=c1n(CC2CCC(CN3CCN(c4cccc(Cl)c4)CC3)CC2)nc2ccccn12
InChIKey: OBWAPGCVMFPQBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human full length 5-HT1AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 439.99, ALogP 3.78, HBA 6, HBD 0, PSA 45.78, QED 0.61
Compound (SMILES): CCCCC1=C(CCC(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: LNZQCOJFLDQABP-JFSMNYEXSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD (T225 to T462 residues) expressed in HEK293 cells incubated for 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.58, ALogP 7.55, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=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: GQGKFMVMGJVNPJ-WLNXDLLESA-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 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1148.46
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCNCC1
InChIKey: UMAXVLXCXUDIDV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) measured after 90 mins by measuring fluorescence intensity
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 391.52, ALogP 1.16, HBA 5, HBD 3, PSA 86.36, QED 0.66
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: IVEWCWFCZMXCNM-UKUZLCGXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 670.43, ALogP -0.9, HBA 19, HBD 5, PSA 298.42, QED 0.16
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: YOILXXMNXUOXLA-HOPMZIQWSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 984.11, ALogP 5.43, HBA 11, HBD 6, PSA 209.17, QED 0.08
Compound (SMILES): NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1
InChIKey: PTUCPHGSAFOJAU-TWRBBEJXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by susbstrate addition by photon-counter spectrophotometer analysis
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 818.01, ALogP 4.36, HBA 8, HBD 6, PSA 239.22, QED 0.08
Compound (SMILES): Cc1nnc(SC(=O)c2ccc3ccccc3c2)s1
InChIKey: ZAKSIAKFNDBWPL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 286.38, ALogP 3.93, HBA 5, HBD 0, PSA 42.85, QED 0.67
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(C(C)(C)c4ccccc4)cc3)cc12
InChIKey: MDLRBRQFDZEAAL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 486.52, ALogP 4.88, HBA 6, HBD 3, PSA 117.98, QED 0.32
Compound (SMILES): CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(-c5cncnc5)ccc4n3)cn2)CC1
InChIKey: DDQTUBYTBBXGML-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 472.56, ALogP 2.74, HBA 11, HBD 2, PSA 118.68, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: NOBVBYDJFSMLOT-XLZYXGENSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant extracellular domain PD-L1 in human DU-145 cells incubated for 1 hr
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1640.78
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cn2)c1
InChIKey: YPUVFSZTVJYXEY-NDEPHWFRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human11beta-HSD1 in human PBMC cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.53, ALogP 3.44, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(N)ccn12
InChIKey: WVTZLPGDOZJIRL-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.43, ALogP 3.01, HBA 7, HBD 3, PSA 114.65, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: IEFMRNLTUCWGOZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.63, ALogP 4.04, HBA 4, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CNCC(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MNRSVIIRRAFASZ-YFPVXSAQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human C-terminal domain DNMT1 catalytic domain (351 to 1600 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIL cells assessed as inhibition of methylated dI-dC formation using 1 ug/ml poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 634.65, ALogP -3.2, HBA 18, HBD 9, PSA 305.26, QED 0.09
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccc7ccccc7c6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: WJLIAVJISSGMFR-ZNIDUGPUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type full length STING expressed in 293T cells incubated for 7 hrs by luciferase/cell based assay
Measurement: EC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 799.59, ALogP 1.08, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): CNS(=O)(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: RPBWJYDLTCMFGG-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)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 466.56, ALogP 3.77, HBA 6, HBD 3, PSA 109.42, QED 0.49
Compound (SMILES): CCCCCCNC(=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: RXBCHBPXBVZVRM-LJAQFQLOSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 877.1, ALogP 5.78, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C)cc(C)nc3C)cc12
InChIKey: DVFMRMSQBLLRFB-HRNNMHKYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 633.75, ALogP 3.47, HBA 8, HBD 4, PSA 168.58, QED 0.21
Compound (SMILES): COc1cc(CCc2cc(-c3nc4cccnc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: YSIMHBIGEXRRJS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 68.46 nM (pChEMBL 7.170000076293945)
Descriptors: MW 349.39, ALogP 3.15, HBA 5, HBD 2, PSA 88.71, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1CNc1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: LZULJFMCJATZMI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 37740 nM (pChEMBL 4.420000076293945)
Descriptors: MW 370.72, ALogP 4.76, HBA 4, HBD 2, PSA 83.85, QED 0.51
Compound (SMILES): CC(=O)Nc1ccccc1OCc1cn(CCNC(=O)C(Cc2ccccc2)C(=O)NO)nn1
InChIKey: OYYCBBBOWFXFHX-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.5, ALogP 1.3, HBA 8, HBD 4, PSA 147.47, QED 0.19
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(CS(=O)(=O)C(C)C)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: GJIGVYMQHSBPRW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 637.7, ALogP 6.85, HBA 8, HBD 1, PSA 107.97, QED 0.18
Compound (SMILES): CCC(=O)N(Cc1ccc(F)cc1F)C1CCN(CCc2ccccc2)CC1
InChIKey: CJUFOQCHHPXQRR-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.49, ALogP 4.41, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)COc2cc(F)ccc2F)n(C2CCS(=O)(=O)C2)n1
InChIKey: SXZUZABDPHCLJM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.39, ALogP 1.85, HBA 6, HBD 1, PSA 90.29, QED 0.85