lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccc(Cl)cc2s1
InChIKey: NHDHOZYKTMAVEE-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 476.02, ALogP 4.68, HBA 6, HBD 1, PSA 75.44, QED 0.42
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1ccc(F)c(F)c1
InChIKey: XETSGLSGWGGOTN-JPWNOPPSSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at human recombinant mGlu6 stably expressed in golden hamster AV12 cell membrane co-expressing Galpha15 assessed as assessed as increase in calcium influx incubated for 90 to 120 min by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.35, ALogP 0.78, HBA 5, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): COc1cc(F)cc(-c2cc3c(cc2C)N=CN(c2cc(C)cc(Cl)c2)C3C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: UJIWYFQANDMMLG-QASNXKAYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 535.06, ALogP 6.2, HBA 5, HBD 1, PSA 57.17, QED 0.41
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2cc1OCC(C)C
InChIKey: CGKYNSMCEBZCME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 594.62, ALogP 8, HBA 7, HBD 2, PSA 98.36, QED 0.18
Compound (SMILES): COc1ccc([C@H]2CC[C@H](C(=O)O)CC2)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NS(=O)(=O)N12
InChIKey: UYRKDRGFMYVLBT-CXMAZGKPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 750.68, ALogP 8.87, HBA 4, HBD 2, PSA 95.94, QED 0.25
Compound (SMILES): COc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc(OC)c1CNCCNC(C)=O
InChIKey: FGUQCNMRWWJUBY-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/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 7258 nM (pChEMBL 5.139999866485596)
Descriptors: MW 473.57, ALogP 3.8, HBA 5, HBD 2, PSA 79.9, QED 0.46
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc4cc(O)ccc4c3Oc3c2ccc2cc(O)ccc32)C(N)=O)NC1=O
InChIKey: WRXQIVSHTGOIJJ-PARASPEISA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain (unknown origin) expressed in Escherichia coli BL21 (DE23) after 1 hr by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2115.39
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: IVRBTLMKXZLYHQ-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 751.35, ALogP 4.15, HBA 8, HBD 5, PSA 174.52, QED 0.15
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(OC(F)(F)F)cc23)cc1
InChIKey: DWYXNGVQEJZWQA-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 17880 nM (pChEMBL 4.75)
Descriptors: MW 413.36, ALogP 5.15, HBA 5, HBD 3, PSA 83.48, QED 0.24
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12
InChIKey: IXNQUCOVJRJRGJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.49, ALogP 2.02, HBA 9, HBD 2, PSA 105.79, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC2=NC(=O)CS2)no1
InChIKey: WZIIWDACMQEGPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-TK (unknown origin) relative to control
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 239.3, ALogP 2.01, HBA 5, HBD 1, PSA 67.49, QED 0.81
Compound (SMILES): Cc1cc2c(C(C)C)c(NC(=O)c3cccnc3N)ccc2[nH]1
InChIKey: MNKXVFHDNBMQMR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 308.39, ALogP 3.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)ccc1OC(C)COC
InChIKey: FPJGDXKFEYENFB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 585.06, ALogP 6.53, HBA 8, HBD 3, PSA 123.28, QED 0.14
Compound (SMILES): O=C(c1ccc(Br)cc1)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: RVPKPUPWXGIDMD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 547.43, ALogP 6.2, HBA 6, HBD 1, PSA 77.52, QED 0.29
Compound (SMILES): CC1NC(=O)NC1CCCCCC(=O)NCCOCCOCCOCCNC(=O)CCN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
InChIKey: BOFXGQMFHWAYOV-OVCLIPMQSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of recombinant IRAK1 (unknown origin) by Invitrogen adapta assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 938.1, ALogP 4.1, HBA 12, HBD 8, PSA 259.13, QED 0.03
Compound (SMILES): O=C1CCSC[C@@H](C(=O)Nc2cc(F)cc(I)c2)N1
InChIKey: JEWJJFYAMVDYEG-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells co- expressing GIRK channel by thallium mobilization assay
Measurement: EC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 394.21, ALogP 1.99, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CCNCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: UZGKESBGVBGSPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 580.21, ALogP 8, HBA 6, HBD 3, PSA 75.64, QED 0.17
Compound (SMILES): c1cc2nc(N3CCOCC3)cc(Nc3cc[nH]n3)n2n1
InChIKey: WQOSPJWSJJMABW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.31, ALogP 1.03, HBA 7, HBD 2, PSA 83.37, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: ADEFSGIFQZRHLD-QHHAFSJGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.34, ALogP 3.31, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): Cc1nc(N/N=C2\C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)sc1/N=N/c1ccccc1
InChIKey: RUMILUXRBDODDY-XWOHVONBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent-based assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.99, ALogP 6.88, HBA 7, HBD 1, PSA 82.31, QED 0.24
Compound (SMILES): Cc1cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@@H]3CCOC3)nc2cn1
InChIKey: BPAIALIPDYXTFG-MRXNPFEDSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.48, ALogP 3.86, HBA 7, HBD 1, PSA 72.4, QED 0.64
Compound (SMILES): N#Cc1cnc2c(OC3CCOC3)cc(F)cc2c1N1CCN(c2ccccc2F)CC1
InChIKey: RDQBSBOOXVNBMT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 436.46, ALogP 3.88, HBA 6, HBD 0, PSA 61.62, QED 0.62
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)CC3)sc2c1
InChIKey: VUPXUXWHLJNHNS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 593.57, ALogP 7.21, HBA 7, HBD 1, PSA 88.69, QED 0.22
Compound (SMILES): CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)cc45)nc23)CC1
InChIKey: AMADODFFOCZEGO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.49, ALogP 3.32, HBA 6, HBD 2, PSA 89.62, QED 0.47
Compound (SMILES): N[C@H](CO)C(=O)N1CCC(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: KNHOJKNZNDTYHM-HXUWFJFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by LC-MS/MS analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 338.45, ALogP 2.45, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@]3(C#N)CC[C@@]21C
InChIKey: WKLNGCCVBFFPGF-SXYSDOLCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluormone from GST-tagged ERbeta receptor LBD (unknown origin) measured after 60 mins by TR-FRET competitive binding assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 321.42, ALogP 3.29, HBA 3, HBD 2, PSA 64.25, QED 0.72
Compound (SMILES): CC1CCc2ccc(OCCCCN3CCC(c4nsc5ccccc45)CC3)cc2C1=O
InChIKey: MCVRDRSJDMMPFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.63, ALogP 6.1, HBA 5, HBD 0, PSA 42.43, QED 0.41
Compound (SMILES): COc1ccc2ncnc(NCCNC(C)=O)c2c1
InChIKey: DRUOMWOLEAJIBB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 260.3, ALogP 1.19, HBA 5, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccncc2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: LJQCFLSZUSTALC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 137.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 324.38, ALogP 2.66, HBA 5, HBD 2, PSA 76.02, QED 0.89
Compound (SMILES): NC(=O)c1cc(Cl)c2ccc(-c3ccc(F)c(C(=O)N4CCN(C(=O)C5CC5)CC4)c3)nn12
InChIKey: CAJKKMXPOIHDHZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 166.15 nM (pChEMBL 6.78000020980835)
Descriptors: MW 469.9, ALogP 2.59, HBA 5, HBD 1, PSA 101.01, QED 0.63
Compound (SMILES): CN1CC2(CCN(CCc3ccccc3)CC2)OC(C)(C)C1=O
InChIKey: GDJGQLRIBJPRBA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.44, ALogP 2.33, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(N)=O
InChIKey: SWAVBAHMWPUGQA-IWXSPDJMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1324.51
Compound (SMILES): CC(C)(C)COc1ccc(-n2cnc(C(=O)O)c2)cc1C#N
InChIKey: OCOLDGOJPVLYFD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 299.33, ALogP 2.87, HBA 5, HBD 1, PSA 88.14, QED 0.94
Compound (SMILES): COc1ccc(F)cc1OCc1ccc(CCC(=O)O)cc1
InChIKey: IRSYGMGLIIMIBP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 304.32, ALogP 3.43, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(N)=O
InChIKey: WXTCXUUETPOGFS-SDHOMARFSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 538.69, ALogP 1.09, HBA 6, HBD 5, PSA 173.64, QED 0.21
Compound (SMILES): O=C(C1CCN(c2ccccn2)CC1)N1CCNc2cc(Cl)ccc21
InChIKey: YBZKIUKJODDKMA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 356.86, ALogP 3.41, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccc(F)c(Cl)c1
InChIKey: PACNFLDARSDPAA-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 524.96, ALogP 5.54, HBA 9, HBD 1, PSA 137.46, QED 0.1
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIKey: FNUNELOLAFKENR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.47, ALogP 4.69, HBA 5, HBD 3, PSA 112.24, QED 0.38
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCc1ccccc1C(F)(F)F
InChIKey: JMUPDWJGZLBCCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 417.44, ALogP 4.05, HBA 6, HBD 2, PSA 77.99, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3N3CCCC3)nc2c1
InChIKey: YKVIQIXLCXJTLF-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 308.34, ALogP 3.74, HBA 4, HBD 1, PSA 75.06, QED 0.59
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cc1cc2ccc(O)cc2oc1=O)S(=O)(=O)c1ccc(N)cc1
InChIKey: MBDKAUIWRPHSNL-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 150.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 593.7, ALogP 3.06, HBA 8, HBD 4, PSA 163.17, QED 0.14
Compound (SMILES): CC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIKey: RSMHMMFAKKFNHJ-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.73, ALogP 4.69, HBA 1, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): C=CC(=O)NCCNc1c(NCc2ccc(Nc3ncc(Cl)c(NCc4cccnc4N(C)S(C)(=O)=O)n3)cc2)c(=O)c1=O
InChIKey: COBUBKXVXDHVBG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 640.13, ALogP 2.2, HBA 12, HBD 5, PSA 187.41, QED 0.07
Compound (SMILES): Nc1cc(C(CCNC23CCC(c4ccccc4)(CC2)OC3)c2ccccc2)c2nn[nH]c2n1
InChIKey: AAEMUZZPYFQYFE-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 454.58, ALogP 4.29, HBA 6, HBD 3, PSA 101.74, QED 0.39
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: UAKWJXZINZIHCF-NHWJDKKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-NLX from mouse MOR expressed in CHO cells incubated for 1.5 hrs by radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 685.82, ALogP 0.01, HBA 10, HBD 6, PSA 187.79, QED 0.12
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)cc1F
InChIKey: UVQHTQYGENDTFB-BBRMVZONSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 361.35, ALogP 2.38, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): Cl.Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
InChIKey: PAPGPUNOWOEIPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in CHO cell membrane measured after 60 mins by scintillation counting method
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 405.47, ALogP 3.98, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)CC2SCCNC2=O)c1
InChIKey: VQKUJUMCCPTJON-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in presence of AMP-PNP by SPR assay
Measurement: Kd = 488000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 280.35, ALogP 1.26, HBA 4, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): O=C(NO)C(CCCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: LLDNEJXFPFQOOV-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Ac-LGK(TFA)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.39, ALogP 2.74, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): N#Cc1cnc2c(OCC3CCOC3)cc(F)cc2c1N1CCN(c2ccccc2F)CC1
InChIKey: KFRMBSSKPGOADA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.49, ALogP 4.13, HBA 6, HBD 0, PSA 61.62, QED 0.58
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1
InChIKey: FOSKOAPDTTZQEB-YPAWHYETSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 455.44, ALogP 3.83, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)C(C)C)CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4cnc[nH]4)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: GCDGIOWKWWHIHU-HGZTYFEESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Activation of human IR-B expressed in mouse NIH3T3 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 30 mins by HTRF method
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 4897.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(SCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIKey: FDQSVBZWMNTRRX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human kidney glutaminase using [3H]-Glutamine as substrate in presence of inhibitor incubated for 45 mins by Perkin Elmer based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.61, ALogP 4.03, HBA 8, HBD 2, PSA 109.76, QED 0.32
Compound (SMILES): O=S(=O)(/C=C/c1ccc(Cl)nc1)c1cccc(Cl)c1
InChIKey: INJXTTZDPVZEHD-VOTSOKGWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 2206 nM (pChEMBL 5.659999847412109)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.81
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cn[nH]c6)nc45)cc23)CC1
InChIKey: YLMKWRMFRFSNNT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 399.46, ALogP 2.64, HBA 6, HBD 3, PSA 105.41, QED 0.43
Compound (SMILES): Cc1c2c(c(NC(=O)NS(=O)(=O)/C=C/c3nccs3)c3c1CCC3)CCC2
InChIKey: BEDBUYKJXPHKDN-DHZHZOJOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 403.53, ALogP 3.55, HBA 5, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): N#Cc1cc(-c2c[nH]c(C(=O)O)n2)ccc1OCC1CCCC1
InChIKey: RZRJIWCYCLKRLN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 311.34, ALogP 3.22, HBA 4, HBD 2, PSA 99, QED 0.88
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: CZMZSCLUADXQHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 5.55, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): COc1cccc(OCC(N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: YDVKIGMYKJBSQJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.33, ALogP 3.08, HBA 5, HBD 2, PSA 90.65, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4nnc[nH]4)cc3)nc2c1
InChIKey: MGHLXAFYKQCAJA-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 3082 nM (pChEMBL 5.510000228881836)
Descriptors: MW 329.29, ALogP 4.03, HBA 3, HBD 2, PSA 70.25, QED 0.58
Compound (SMILES): Cn1cc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cc1-c1ccc(Cl)cc1
InChIKey: VRLDMKRCCWBNMD-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 406.82, ALogP 2.84, HBA 4, HBD 1, PSA 78.13, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CNc1ccc2oc(-c3ccc(N(C)C)cc3)nc2c1)C(C)C
InChIKey: GXYKYWQZALWLJR-RZOIZYEBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase-3 (unknown origin) using Ac-DEVD-AMCA as substrate incubated for 5 mins by Dixon plot analysis
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 767.79, ALogP 0.97, HBA 12, HBD 8, PSA 286.67, QED 0.07
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N(C)C)cc3)nn2)cc1
InChIKey: NAIOIVYCVSYWBW-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse liver mitochondrial KMO by measuring the 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 368.46, ALogP 3.32, HBA 5, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(C[C@H]2CC[C@H](C(=O)NCc3ccccc3)CC2)c(=O)c2ccccc21
InChIKey: JJKQCRYLVDYGDN-RQNOJGIXSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 506.61, ALogP 4.21, HBA 6, HBD 1, PSA 96.89, QED 0.41
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)CC(=O)Oc2ccc(Cl)cc2Cl)[C@H]1O
InChIKey: JCRRLZMNVLWNPO-NFWSPEMXSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to N-terminal domain of human galectin-8 (8-154 residues) by ITC assay
Measurement: Kd = 11890 nM (pChEMBL 4.920000076293945)
Descriptors: MW 425.22, ALogP 0.29, HBA 9, HBD 3, PSA 131.75, QED 0.33
Compound (SMILES): COc1ccc([C@@]2(c3cccc(OC)c3)c3cc(O)ccc3-c3ccc(C=O)c(C#Cc4ccc(O)cc4)c32)cc1
InChIKey: BFOKZXIIQLWFKE-PSXMRANNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli BL21 cells using 3H-cGMP or 3H-cAMP as substrate by liquid scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 538.6, ALogP 6.69, HBA 5, HBD 2, PSA 75.99, QED 0.19
Compound (SMILES): Cc1ncncc1NC(=O)Nc1cnc(-n2nccn2)c(Cl)c1
InChIKey: STIHIPOYSXYOJR-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.74, ALogP 2.06, HBA 7, HBD 2, PSA 110.51, QED 0.76
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3c(Cl)cccn3c2=O)cc1
InChIKey: ULDUPSQWQZGETL-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 344.8, ALogP 2.34, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): CC1(C)C(=O)C=Cc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1
InChIKey: VILXMKJHNZOYTK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate incubated for 30 mins by p-dimethylaminobenzaldehyde reagent based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 322.32, ALogP 2.69, HBA 5, HBD 1, PSA 84.58, QED 0.82
Compound (SMILES): COc1ccc(-c2c(=O)n(-c3ccc4nn(C)cc4c3)nc3ccc(OCC(F)F)nc23)cn1
InChIKey: ALFMCTOWHKIARN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins by S-adenosyl methionine assay kit method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 464.43, ALogP 3.38, HBA 9, HBD 0, PSA 96.95, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#CC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: YSAQGGGQZIBAGZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 604.73, ALogP 5.57, HBA 7, HBD 2, PSA 128.17, QED 0.25
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: RGWYWYOSBWFRBG-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.43, ALogP 4.01, HBA 4, HBD 1, PSA 58.37, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)NCCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NUBNECLTKQKFKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 952.7 nM (pChEMBL 6.019999980926514)
Descriptors: MW 428.49, ALogP 0.91, HBA 6, HBD 4, PSA 156.69, QED 0.49
Compound (SMILES): CCC(C)(C)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1
InChIKey: RIEHNSVYZQAEOR-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent probe SLFb-2PEG-TAMRA from N-terminal 6His-SUMO-tagged human full length FKBP12 expressed in Escherichia coli BL21 (DE3) cells measured after 1 hr by fluorescence polarisation assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 496.65, ALogP 5.32, HBA 6, HBD 1, PSA 91.09, QED 0.35
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2cc(F)ccc2OC)CC1
InChIKey: PECDKZDWQPEKMW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 439.49, ALogP 3.89, HBA 7, HBD 0, PSA 64.13, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: NMKSVHQYWOXLDQ-KCODUONZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1630.87
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: GKZRPLBLIHTRPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 799.9 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.56, ALogP 0.89, HBA 7, HBD 2, PSA 114.2, QED 0.6
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCCC2)n1
InChIKey: WFIPUUMPPUPNIO-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 379.51, ALogP 2.9, HBA 5, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): COc1ccc(N(C(=O)C#C[Si](C)(C)c2ccccc2)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: GAMLPWABINBDJC-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 587.22
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2CCC)c1
InChIKey: DHXPFUJNPGJGMK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 545.73, ALogP 5.86, HBA 8, HBD 1, PSA 107.36, QED 0.21
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(Cl)cc1)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: LJAQRRJZQKXEBX-IBGZPJMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.9, ALogP 5.5, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cc(C(C)(C)C)nn1C
InChIKey: JTAYJCHBIVXQJF-VEXUSMLFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 536.08, ALogP 4.33, HBA 6, HBD 2, PSA 109.04, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(F)cn2)C1
InChIKey: UKQNWDWADMKKFN-LSDHHAIUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 399.47, ALogP 3.05, HBA 5, HBD 2, PSA 88.91, QED 0.83
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(Cl)ccc32)nc1N
InChIKey: FBJPSONFQFEOJL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.88, ALogP 3.57, HBA 8, HBD 2, PSA 125.18, QED 0.48
Compound (SMILES): C[C@@H]1CC[C@H]2[C@H](C(=O)c3c(O)c([C@@]4(O)CC[C@@H](O)[C@H]5O[C@H]54)cn(O)c3=O)[C@H](C)C=C[C@@H]2C1
InChIKey: XYUAOFMUDNWQRJ-OFWJPBPWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's coupled enzyme assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 445.51, ALogP 1.96, HBA 8, HBD 4, PSA 132.52, QED 0.24
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(C(=O)c1ccc(F)cc1)C2C
InChIKey: SOFYIZHQXWPJJY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 17975 nM (pChEMBL 4.75)
Descriptors: MW 534.03, ALogP 5.34, HBA 3, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): CCCCCCCC/C=C1/C=C(C(F)(F)F)c2cc(OC)c(OC)cc21
InChIKey: QXPZBSKLHCUGFX-PTNGSMBKSA-N
Target: Protein disulfide-isomerase A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30101
Assay: Inhibition of PDIA3 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1 hr and measured by insulin reduction assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 368.44, ALogP 6.8, HBA 2, HBD 0, PSA 18.46, QED 0.45
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(N3CCN(C)CC3)c2)n1
InChIKey: YTKUMTMJVLKVLJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 342.45, ALogP 2.33, HBA 7, HBD 2, PSA 65.55, QED 0.86
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)OCCO5)CO3)c2c1
InChIKey: MWGJNNJHMCWFRO-XZMJRDFISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 450.49, ALogP 3.12, HBA 7, HBD 1, PSA 88.14, QED 0.62
Compound (SMILES): COCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: IQUGEKWTQMGZEU-ZNKOAIQGSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Biochemical Assay: Assay Reaction ConditionsAssay Volume: 70 μlReaction Volume: 50 μlCD73: 0.3208 nMAMP: 15 μMAssay Buffer: 25 mM Tris-HCL, pH 7.4, 0.01% Brij-35, 0.01% BSA, 5 mM MgCl2Assay Procedure:Used 384 clear plate.Made dose titration of testing compounds in assay buffer, 10 points ½ log titrations in duplicates starting at 100 μM.Added 25 μl of CD73 to each well for a final concentration of 320 pM.Incubated at RT for 15 min.Added 25 μl of AMP to each well for a final concentration of 15 μM.Incubated at RT for 10 min.Added 10 μl of Malachite Green Reagent A, incubate at RT for 10 min.Added 10 of Malachite Green Reagent B, incubate at RT for 45 min.Read the Absorbance on Envision plate reader using excitation filter: Cy5 620 nM.The ability of the compounds disclosed herein to inhibit CD73 activity was quantified and the respective IC50 values were determined.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 507.87, ALogP 0.62, HBA 11, HBD 5, PSA 181.31, QED 0.24
Compound (SMILES): O=C(NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OC(c1cccc(F)c1)P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: AUMIVVULSYRBGX-RGFOLBRPSA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal 6His-tagged ST6Gal-1 (Glu44 to Cys406 residues)
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 475.32, ALogP -1.1, HBA 9, HBD 6, PSA 200.41, QED 0.28
Compound (SMILES): O=CN(O)CCn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21
InChIKey: KRJUPHFJBSKWNF-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.46, ALogP 1.51, HBA 7, HBD 1, PSA 83.72, QED 0.29
Compound (SMILES): CCNS(=O)(=O)c1ccc(C2CC(=O)N(C)C2)cc1
InChIKey: NCRQRNQICZGRPQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4-BD1 (49 to 170 residues) (unknown origin) using Histone H4 peptide as substrate incubated for 1.5 hrs by FRET assay
Measurement: IC50 = 250000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 282.37, ALogP 0.93, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1)c1ccccc1
InChIKey: DBMZBBNHFHMBAN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.46, ALogP 4.82, HBA 5, HBD 3, PSA 112.24, QED 0.37
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: LZKDMDNRTOJWNA-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 451.53, ALogP 5.66, HBA 3, HBD 2, PSA 86.29, QED 0.41