lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N(C2CCCC2)C1=O
InChIKey: WCNNCGJVXFEBGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: HTRF Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Carna Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP 1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 415.52, ALogP 2.73, HBA 6, HBD 2, PSA 118.28, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)OCc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: IDRWREDOMOKDQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 515.57, ALogP 3.89, HBA 9, HBD 2, PSA 112.16, QED 0.45
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(N)c(C(=O)NCC(O)C(F)(F)F)n2)cc1
InChIKey: QBUXGMUZVQIJON-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.37, ALogP 1.44, HBA 6, HBD 3, PSA 104.37, QED 0.7
Compound (SMILES): C[C@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO
InChIKey: GFZKPRZGOZINHQ-SKDRFNHKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2474 nM (pChEMBL 5.610000133514404)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2ccncc2)c2cc(F)ccc12
InChIKey: IIKYNGNMJPJEFN-JTQLQIEISA-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 incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 389.4, ALogP 2.56, HBA 9, HBD 3, PSA 144.35, QED 0.48
Compound (SMILES): Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3cc(CO)ccc3C)CC2)ccc1CN1CCN[C@@H](C)C1
InChIKey: HOYGTZVNGBHQOX-DPPGTGKWSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 479.67, ALogP 4.19, HBA 5, HBD 2, PSA 65.04, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4c(N)n[nH]c4c3)nn2)C[C@H]1C(=O)Nc1ccc(Br)cc1
InChIKey: LEPJLENCQXRNFB-UWJYYQICSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 49.99 nM (pChEMBL 7.300000190734863)
Descriptors: MW 567.45, ALogP 4.36, HBA 8, HBD 3, PSA 144.05, QED 0.33
Compound (SMILES): CCC(=O)Nc1ccccc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: VISCPFTZJFACFT-CYBMUJFWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 470.36, ALogP 6.5, HBA 5, HBD 3, PSA 91.93, QED 0.29
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc(C(=O)NC)ccc4Cl)ccc3o2)cc1
InChIKey: NNWJERBJLLVTRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.9, ALogP 5.32, HBA 4, HBD 2, PSA 84.23, QED 0.45
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2c1CNCC2
InChIKey: BKSXVRDJSFJSQU-SNVBAGLBSA-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-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.44, ALogP 2.49, HBA 6, HBD 3, PSA 70.07, QED 0.54
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(Cc4ccccc4)c2)CCC(C)(C)C3)c1
InChIKey: LWNLIRGGKGJPDJ-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 725.96, ALogP 7.3, HBA 8, HBD 2, PSA 124.84, QED 0.11
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](COc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: UCOQDYPCTGWSRE-HDJSIYSDSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 314.39, ALogP 2.55, HBA 4, HBD 2, PSA 79.9, QED 0.89
Compound (SMILES): Cc1cccc(C2NCCc3c2[nH]c2ccc(F)cc32)c1.Cl
InChIKey: NGNCWOWDNFZUSI-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 280.35, ALogP 3.85, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN(C)CCCC(=O)NO
InChIKey: NOXAXIWAGSLHBX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 478.59, ALogP 4.98, HBA 6, HBD 2, PSA 80.26, QED 0.28
Compound (SMILES): Cc1c(F)cccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: DMSXKJVULVZSSZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 325.34, ALogP 4.38, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): C=C1C2=CC[C@@H](C)[C@]1(C)CC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1C2=O
InChIKey: RLGDFSBCUIFXDS-MIVADNKTSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at PAFR (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.44, ALogP 3.97, HBA 3, HBD 0, PSA 42.13, QED 0.63
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: WVSOMULEPSJRTO-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 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.51, ALogP 2.34, HBA 7, HBD 0, PSA 73.66, QED 0.72
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)c(O)cc2n1
InChIKey: GLEBCUSYSCBWKF-BZNIZROVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal His6-tagged human recombinant SOS1(564 to 1049 residues)/human recombinant KRAS G12C mutant incubated for 60 mins by HTRF assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 448.45, ALogP 4.59, HBA 7, HBD 3, PSA 102.52, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)cn1)c1c(O)nn2ccccc12
InChIKey: HREKUMBQVZQRQA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.34, ALogP 4.5, HBA 6, HBD 2, PSA 88.75, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CC(C)(C)OC2)c1ccc(C(=O)O)cc1
InChIKey: BSWNEFIAQGNRNK-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 481.59, ALogP 5.71, HBA 4, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): NNC(=O)c1nc(-c2ccc(O)cc2)cc(-c2ccc(C(F)(F)F)nc2)n1
InChIKey: NYPQIXJFFZEIJL-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 375.31, ALogP 2.53, HBA 6, HBD 3, PSA 114.02, QED 0.37
Compound (SMILES): CC(c1ccccc1)n1ccc2ccc(C3=CN(C)C(=O)C4NC=CC34)cc21
InChIKey: RXIURJHLSYGYRA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.47, ALogP 4.17, HBA 3, HBD 1, PSA 37.27, QED 0.75
Compound (SMILES): COC(=O)C1=COC(OC(=O)Nc2ccc(C)cc2)[C@@H]2C(COC(=O)Nc3ccc(C)cc3)=CC[C@H]12
InChIKey: BZIHZHNCHHFIIC-HDOOXHBUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 73580 nM (pChEMBL 4.130000114440918)
Descriptors: MW 492.53, ALogP 5.08, HBA 7, HBD 2, PSA 112.19, QED 0.33
Compound (SMILES): O=C(Cc1ccccc1F)Nc1nc(-c2ccnc(F)c2)cs1
InChIKey: NLVGPTZAAUCTJS-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 331.35, ALogP 3.66, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3cccn3C)cc12
InChIKey: CNHBSHIEEKVMIJ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.52, ALogP 5.01, HBA 5, HBD 1, PSA 58.97, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCC1CC1)C2(C)C)C(C)(C)C
InChIKey: GKCFZTYMNYHLOJ-YVPXXBPTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 602.78, ALogP 1.09, HBA 6, HBD 5, PSA 165.81, QED 0.23
Compound (SMILES): O=C(O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3)CC1)C(=O)N2
InChIKey: NBNDZHLPEOMAMK-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of recombinant full length human IP6K2 assessed as inorganic phosphate release measured after 30 mins by ADP-Glo Max assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 384.82, ALogP 3.16, HBA 3, HBD 2, PSA 86.71, QED 0.83
Compound (SMILES): O[C@H](c1cc(Cl)cc2cncn12)C1CCCCC1
InChIKey: AVJCRIIDMDBAQC-AWEZNQCLSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 264.76, ALogP 3.6, HBA 3, HBD 1, PSA 37.53, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)CC1
InChIKey: VJFWYGXUQZBYSW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 356.26 nM (pChEMBL 6.449999809265137)
Descriptors: MW 480.64, ALogP 3.97, HBA 8, HBD 1, PSA 73.83, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@H](CO)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: WAMJDHFDXROKDA-QKKBWIMNSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 582.99, ALogP 4.4, HBA 9, HBD 3, PSA 104.54, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3c(n2)N(CC(F)F)C(=O)C32CC2)CC1
InChIKey: CZUGPRMIQDKNLD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 401.44, ALogP 0.96, HBA 6, HBD 1, PSA 95.5, QED 0.79
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1
InChIKey: LRPCGYUQHZRYLM-ONEGZZNKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 496.53, ALogP 3.69, HBA 10, HBD 2, PSA 128.45, QED 0.31
Compound (SMILES): O=C1N(C2CCCCC2)CCC12CCCN2Cc1ccccc1C(F)(F)F
InChIKey: LVMJEOFHCAGLTF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.45, ALogP 4.61, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccccn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: WXKLMISSDGJRLF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 500.39, ALogP 6.75, HBA 4, HBD 1, PSA 59.42, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NNCCC(=O)c2ccc3ccccc3c2)cc1
InChIKey: PUKIVUCMTLVWPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 369.45, ALogP 2.68, HBA 5, HBD 3, PSA 101.29, QED 0.34
Compound (SMILES): CC1Cc2ccc(C(=O)O)cc2Oc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc21
InChIKey: ZSGKCBJKVYQMFL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed as induction of coactivator SRC-1 peptide recruitment measured by TR-FRET assay
Measurement: EC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 537.4, ALogP 7.65, HBA 6, HBD 1, PSA 94.68, QED 0.27
Compound (SMILES): Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-MIHMCVIASA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16611
Assay: Inhibition of Mcl-1/Bak (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1cccc(O)c1
InChIKey: DTSFDQNVCCAZLL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 2318 nM (pChEMBL 5.630000114440918)
Descriptors: MW 311.26, ALogP 3.47, HBA 3, HBD 2, PSA 58.56, QED 0.91
Compound (SMILES): Cc1c(C)c(C)c(C[n+]2cn(Cc3cccc(C#N)c3)c3ccccc32)c(C)c1C.[Br-]
InChIKey: HWQPYJXLVFRLIF-UHFFFAOYSA-M
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 = 112.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 394.54, ALogP 5.44, HBA 2, HBD 0, PSA 32.6, QED 0.42
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(C4CCCCC4)c3)ccc21
InChIKey: KOBZWLXCDNMDLF-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 398.53, ALogP 4.44, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2Cl)CC1
InChIKey: AQMBFLJHJRTAJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 474.97, ALogP 3.32, HBA 7, HBD 1, PSA 73.83, QED 0.64
Compound (SMILES): COC(=O)c1nc(Cc2ccc(F)cc2F)[nH]c(=O)c1O
InChIKey: XGPLUEXRXMUTPH-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 296.23, ALogP 1.13, HBA 5, HBD 2, PSA 92.28, QED 0.83
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: CDDXEJNRKQHBMI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 489.58, ALogP 2.98, HBA 8, HBD 2, PSA 106.31, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: ACNUJPGGPOBHSD-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 363.4, ALogP 4.76, HBA 6, HBD 2, PSA 96.74, QED 0.39
Compound (SMILES): CCCCc1sc(C2CCN(CCCCc3cn(C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: SYSZRZAQHLUSDF-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 637.29, ALogP 10.16, HBA 6, HBD 0, PSA 54.08, QED 0.13
Compound (SMILES): Brc1ccc(-c2nc3c(Br)cccn3n2)cc1
InChIKey: NNHYXGVMDQBFBD-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 353.02, ALogP 3.92, HBA 3, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)O)C(C)C
InChIKey: MUYLBDGWVJEFLX-SYWGBEHUSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using SERA4st1F-6R1 as substrate by fluorescence spectrophotometer
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 535.55, ALogP -1.3, HBA 7, HBD 6, PSA 199.87, QED 0.14
Compound (SMILES): N#Cc1ccccc1CC(=O)N[C@@H](C[C@@H]1COc2c(Cl)cccc21)B(O)O
InChIKey: ANAHQGZCJNNCQJ-PBHICJAKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i 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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 384.63
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(C(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)cc2)c1OC
InChIKey: UTRBMJDIGONTMK-SIDYLUQLSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 594.63, ALogP 3.32, HBA 9, HBD 4, PSA 178.44, QED 0.29
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCO4)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
InChIKey: SOHDCELDUOPRKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 700.62, ALogP 5.49, HBA 11, HBD 2, PSA 104.32, QED 0.26
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)CC3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: IVFRJSLGSWMGKT-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: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 584.77, ALogP 4.32, HBA 6, HBD 2, PSA 93.8, QED 0.37
Compound (SMILES): COc1cccc2nc(Cl)cc(NC3CCN(Cc4ccccc4)CC3)c12
InChIKey: JJWFSKXACXRROO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated peptide/SAM as substrate incubated for 1 hr by AlphaLisa assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.91, ALogP 4.97, HBA 4, HBD 1, PSA 37.39, QED 0.63
Compound (SMILES): CN(C)CCCNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: NYNKQYVFZLPBNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.58, ALogP 4.52, HBA 5, HBD 3, PSA 86.36, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc3nc(C(N)CCOCc4ccccc4)[nH]c(=O)c3c2)cn1
InChIKey: PNNZQIZIFWBSKE-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.46, ALogP 2.93, HBA 6, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(Cc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: KLJLOOBOKQCVLB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.68, ALogP 4.81, HBA 10, HBD 3, PSA 126.66, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3c(Br)c(Br)c(Br)c(Br)c3c2=O)cc1
InChIKey: NIXSTVGKKMIUBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 12.42 nM (pChEMBL 7.909999847412109)
Descriptors: MW 660.92, ALogP 3.08, HBA 6, HBD 2, PSA 132.09, QED 0.32
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5ccc(F)cc5)CC4)cnn3c2C)cc1
InChIKey: JBKNPGQIBFSDMG-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 457.55, ALogP 4.35, HBA 5, HBD 0, PSA 53.74, QED 0.46
Compound (SMILES): O=c1[nH]c2ccccc2nc1N/N=C/c1cccs1
InChIKey: GAXLWQSFFHWRJR-RIYZIHGNSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 9990 nM (pChEMBL 5)
Descriptors: MW 270.32, ALogP 2.43, HBA 5, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): NC(=S)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: LRWUYNOAVKINCT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from Sprague-Dawley rat liver Sigma 2 receptor incubated for 120 mins in presence of [3H]-(+)-pentazocine by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.46, ALogP 2.28, HBA 3, HBD 1, PSA 49.57, QED 0.87
Compound (SMILES): Nc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)cn1
InChIKey: JLQPVUJUCFSACM-WFASDCNBSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 451.84, ALogP 3.14, HBA 7, HBD 3, PSA 110.75, QED 0.56
Compound (SMILES): Cc1ncccc1-c1cnc(NCC2Cc3cc(F)ccc3O2)c2cncnc12
InChIKey: AXFZDSVXHNRVJV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 387.42, ALogP 3.95, HBA 6, HBD 1, PSA 72.82, QED 0.57
Compound (SMILES): O=C1CCc2cccc(Oc3nc(Nc4ccc(N5CCOCC5)cc4)nc4ccsc34)c21
InChIKey: WAGNFAQJQYTVIG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 245.03 nM (pChEMBL 6.610000133514404)
Descriptors: MW 458.54, ALogP 5.19, HBA 8, HBD 1, PSA 76.58, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OC2CCCC2)C(=O)OC2CCCC2)C(C)C)ccc1OC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: XGGYNBFZZADWFA-IRZWJBRBSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 791.98, ALogP 5.71, HBA 10, HBD 3, PSA 175.43, QED 0.09
Compound (SMILES): O=C(NC1CCN(C(=O)C2(F)CC2)CC1)NC12CC3CC(Cl)(CC(C1)c1ccccc13)C2
InChIKey: WHFWYHDLWCPIQQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 459.99, ALogP 4.35, HBA 2, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: RRAABMTZMWMWSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant CA4 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 390.33, ALogP 0.18, HBA 7, HBD 2, PSA 169.78, QED 0.43
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nn(CC(F)(F)F)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIKey: GVXHYIMLURINNH-NHCUHLMSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 549.62, ALogP 3.79, HBA 7, HBD 1, PSA 108.09, QED 0.59
Compound (SMILES): CCCCn1cc(COc2ccccc2C=O)nn1
InChIKey: QPTOIXXDPJQPST-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 259.31, ALogP 2.47, HBA 5, HBD 0, PSA 57.01, QED 0.72
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: CSDTVUDDUQZJDB-KQBMMHAASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 977.2, ALogP -2.32, HBA 13, HBD 15, PSA 378.25, QED 0.03
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc(OC)c1OC(C)C
InChIKey: XROQSPRUVSWIFG-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.48, ALogP 4.86, HBA 6, HBD 1, PSA 86.73, QED 0.64
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: KXUMVOXGLOSYAM-SASJIJFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 549.06, ALogP 2.62, HBA 9, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(C(=O)Nc2ccc(NC[C@H]3COCCO3)cc2)c1OC
InChIKey: CSAKVQOMGJPOBP-ZNCSYKOHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 593.62, ALogP 3.16, HBA 10, HBD 5, PSA 164.83, QED 0.22
Compound (SMILES): Cc1ccc(O)cc1-n1c(N)c(C(N)=O)c2cc3ccccc3nc21
InChIKey: CCLATZMUQLEESJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 332.36, ALogP 2.87, HBA 5, HBD 3, PSA 107.16, QED 0.52
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(F)cc5F)CC4)cn3)CC2)cc1
InChIKey: NTZCHZCFSJZAQG-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 559.62, ALogP 4.31, HBA 6, HBD 1, PSA 98.56, QED 0.46
Compound (SMILES): CC(C)NC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: SUEZXPXGAIMTGO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 505.42, ALogP 5.97, HBA 3, HBD 2, PSA 73.8, QED 0.45
Compound (SMILES): CCc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccc(OC(F)(F)F)cc1
InChIKey: GTWZBUAYQIMRJJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 415.42, ALogP 5.75, HBA 5, HBD 1, PSA 52.22, QED 0.42
Compound (SMILES): COc1cc([SeH])cc(OC)c1OC
InChIKey: AMSHOIFJKIQSFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 247.15
Compound (SMILES): CC(C)c1cnc(N2CC(O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: JREDDTPLOBGIFI-DVECYGJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant 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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 467.55, ALogP 2.77, HBA 9, HBD 3, PSA 110.53, QED 0.52
Compound (SMILES): O=C(NC1CCN(C(=O)c2ccccc2)CC1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIKey: PGYYJEYPHRIKEA-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 529.62, ALogP 3.21, HBA 5, HBD 1, PSA 85.85, QED 0.53
Compound (SMILES): O=C1N=C(N2CCCCC2)S/C1=C1/C(=O)Nc2ccccc21
InChIKey: MBKHHQCWPKMAPD-OUKQBFOZSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 313.38, ALogP 2.47, HBA 4, HBD 1, PSA 61.77, QED 0.75
Compound (SMILES): O=C(O)CC1CCC2(CC1)CCN(c1ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn1)CC2
InChIKey: XOFGTUXJGBWWCZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in Sf9 cell membrane assessed as inhibition of triglyceride synthesis incubated for 1 hrs by LC-MS-based mass spectrophotometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 526.54, ALogP 4.99, HBA 8, HBD 3, PSA 133.48, QED 0.39
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3nc(C)nc(C)c32)cc1
InChIKey: ADHUUJWLMKPLLG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.5, ALogP 4.17, HBA 5, HBD 2, PSA 70.15, QED 0.63
Compound (SMILES): Cc1c(C(C#N)c2cccc(Br)c2)nc(SC(C)C)[nH]c1=O
InChIKey: BBFSFIGTBHLEBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 378.3, ALogP 4, HBA 4, HBD 1, PSA 69.54, QED 0.65
Compound (SMILES): Cc1cc(C(=O)C2=C(c3ccc(O)cc3)COc3cc(O)ccc32)ccc1OCCN1C=Cc2cccnc2C1
InChIKey: IWMRBSFBFQITCE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 532.6, ALogP 5.85, HBA 7, HBD 2, PSA 92.12, QED 0.29
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(C#N)cc4)cc3c2n1-c1ccc(F)cc1
InChIKey: QBDILWXCGRGTSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.41, ALogP 5.56, HBA 4, HBD 0, PSA 54.5, QED 0.4
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AZYXDFXRWCDJIZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) by fluorescence based method
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 441.47, ALogP 3.25, HBA 6, HBD 0, PSA 110.06, QED 0.45
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1
InChIKey: CXVGDFOBROJVGJ-GIDUJCDVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 305.32, ALogP 1.52, HBA 5, HBD 4, PSA 121.08, QED 0.38
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)F)c2C1=O
InChIKey: SHTQVEFWTQUXFU-SGTLLEGYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 526.54, ALogP 2.83, HBA 8, HBD 3, PSA 135.08, QED 0.39
Compound (SMILES): CC1=C(NC2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc2C1=O
InChIKey: DDAKLCVNBJVDEK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE at 550 uM using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 360.46, ALogP 3.59, HBA 4, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: WKYMGORXOQPTTO-CLTKARDFSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 231.21, ALogP 0.2, HBA 5, HBD 2, PSA 85.94, QED 0.68
Compound (SMILES): N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)nc3)n2)cc1C(F)(F)F
InChIKey: TUMXUWXQSGSEJW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.31, ALogP 3.48, HBA 5, HBD 1, PSA 83.6, QED 0.55
Compound (SMILES): COC(=O)NCCCn1cc(CN(C(=O)C2CNCCO2)C2CC2)c2ccccc21
InChIKey: NIPWZZBPFRFZBX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp substrate incubated for 1 hr by FRET
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 414.51, ALogP 1.87, HBA 6, HBD 2, PSA 84.83, QED 0.64
Compound (SMILES): C[C@@H]1COCCN1c1cc2n(n1)[C@H](C1CCCC1)CNC2=O
InChIKey: CGVVAIWKHCWYGF-RISCZKNCSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 304.39, ALogP 1.58, HBA 5, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): CCOCCN1CCN(CCC(=O)Nc2nc3c(C)cccc3s2)CC1
InChIKey: VJFHGIXPLWBJRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 20080 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.53, ALogP 2.59, HBA 6, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc(C#N)c(C#N)c2-c2ccccc2)cc1C
InChIKey: ZYJJHGXYWFLYNU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 298.35, ALogP 3.9, HBA 4, HBD 0, PSA 65.4, QED 0.72
Compound (SMILES): CCCC(C)Oc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2
InChIKey: JPUAGSDVLZCNRF-FUBQLUNQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 411.54, ALogP 5.03, HBA 5, HBD 0, PSA 40.16, QED 0.64
Compound (SMILES): CC(C)Oc1cccc(-c2ccc3[nH]nc(C(=O)NCC4CCOCC4)c3c2)c1
InChIKey: ZNTPEBISELXNCP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.49, ALogP 4.17, HBA 4, HBD 2, PSA 76.24, QED 0.66
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: KJKVPMRFUZKTEA-FPTHCTBMSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) measured by AlphaScreen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1894.11
Compound (SMILES): COC(=O)c1nc(-c2ccc(-c3ccccc3)cc2)[nH]c(=O)c1O
InChIKey: ILSGXHWITFQSAL-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 322.32, ALogP 2.6, HBA 5, HBD 2, PSA 92.28, QED 0.72
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(OCc4ccc(C(=O)NO)cc4)cc3)n2)cc(OC)c1OC
InChIKey: UEAGAORBIBVWFW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 520.56, ALogP 4.76, HBA 9, HBD 2, PSA 116.21, QED 0.17