lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2ccc(C(F)(F)F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: MFXBORMLOKAXKZ-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 336.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 489.52, ALogP 5.62, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): O=C(Nc1cccnc1)c1cc2cccnc2n(CCCCF)c1=O
InChIKey: QLMOVRNMEMQKBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN55212-2 from human CB2 receptor transfected in CHO cells membrane incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 2.79, HBA 5, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): FC1CCN(C2(CNCc3ccc(-c4ccccc4)o3)COC2)C1
InChIKey: AGKCDFWGEUZWSU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.4, ALogP 2.85, HBA 4, HBD 1, PSA 37.64, QED 0.88
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC=C4[C@@H](C2)N(S(=O)(=O)c2ccccc2N(C)C)CC[C@]431
InChIKey: MBETVHLFGXAETJ-NSCYIRBMSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R (unknown origin) by cell-based calcium assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.73, ALogP 4.24, HBA 7, HBD 0, PSA 92.53, QED 0.3
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C5CCCC5)CC4)ccn3c2NC2CCCCC2)c(OC)c1
InChIKey: UNHJHOIOZOVUQT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 503.69, ALogP 5.83, HBA 7, HBD 1, PSA 54.27, QED 0.44
Compound (SMILES): COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIKey: QNFZPAFORCSXME-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of full length C terminal His-tagged Human coronavirus 229E 3CLpro expressed in Escherichia coli Rosetta (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.56, ALogP 0.75, HBA 6, HBD 3, PSA 133.91, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GLDGDDVMMVDRIF-FUWISXPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 516.99, ALogP 1.78, HBA 10, HBD 4, PSA 143.65, QED 0.35
Compound (SMILES): C/C(=N/NC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccc(Br)cc1
InChIKey: ZZLFYXKIWOJCHF-ODLFYWEKSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.29, ALogP 3.4, HBA 4, HBD 2, PSA 87.63, QED 0.6
Compound (SMILES): O=C(C1CC1)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: JFKRBGQAUZUIHW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 259.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 380.51, ALogP 4.27, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCN(CC)Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: IFVPMPLYZAFFCS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 11.21 nM (pChEMBL 7.949999809265137)
Descriptors: MW 365.45, ALogP 4.1, HBA 2, HBD 2, PSA 48.13, QED 0.72
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(O/C=C/c4ccc(CC(=O)NO)cc4)cc3)n2)cc(OC)c1OC
InChIKey: RWESWSXTEMTXOL-OUKQBFOZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.6, ALogP 5.16, HBA 9, HBD 2, PSA 116.21, QED 0.11
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)c(F)c2)cn1
InChIKey: BSPKCOCVSZVUCJ-AMGIVPHBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.58, ALogP 3.12, HBA 5, HBD 2, PSA 85.77, QED 0.69
Compound (SMILES): O=C(CCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21)NO
InChIKey: GJQDNIBUCYXPDZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 437.58, ALogP 4.8, HBA 4, HBD 3, PSA 83.36, QED 0.3
Compound (SMILES): CCOc1ccc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: ZLQWYXVHVHGANW-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 509.56, ALogP 3.57, HBA 9, HBD 0, PSA 89.27, QED 0.5
Compound (SMILES): COc1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: CZKCUEVNKXRXGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 493.54, ALogP 3.83, HBA 7, HBD 2, PSA 129.84, QED 0.4
Compound (SMILES): O=C(COCc1ccccc1)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: WAHPKSJMPFGRAN-HWWYHQDPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1125.42
Compound (SMILES): Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2nccc(NCC(=O)O)c21
InChIKey: SUBNQVJGRZIRPQ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins in absence of BETP by plate reader method
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 539.01, ALogP 4.61, HBA 8, HBD 2, PSA 105.4, QED 0.32
Compound (SMILES): CCc1nc([C@@H](N)CC(C)C)nc2ccc(-c3cnco3)cc12
InChIKey: JYMYPMVQKKTROD-AWEZNQCLSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 310.4, ALogP 3.89, HBA 5, HBD 1, PSA 77.83, QED 0.77
Compound (SMILES): NC(=O)/C=C/c1ccc(COc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)cc1
InChIKey: IPPGXRJXMXVNLN-MDWZMJQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 31010 nM (pChEMBL 4.510000228881836)
Descriptors: MW 412.45, ALogP 3.2, HBA 5, HBD 2, PSA 113.23, QED 0.45
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CC6CC(C5)O6)CC4)cc3)n2)cc1
InChIKey: MCYIJFIRVPYHPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 509.61, ALogP 3.58, HBA 8, HBD 2, PSA 106.41, QED 0.47
Compound (SMILES): CC(c1ccccc1)N(C)c1ccc(C#N)c(C(F)(F)F)n1
InChIKey: UHHTVWMURIXVGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human MDA-kb2 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 305.3, ALogP 4.17, HBA 3, HBD 0, PSA 39.92, QED 0.85
Compound (SMILES): Cc1c(F)cccc1CC1OC(=O)c2cc(N3CC[C@@H](O)C3)ccc21
InChIKey: HENNGELNWNFLLQ-NYRJJRHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.38, ALogP 3.16, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1cc(F)c(Cl)cc1N3
InChIKey: WBIAOFSWATWTTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 235.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 417.87, ALogP 5.51, HBA 6, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6cc7ccccc7o6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: AECKZQJFRQNFMA-DWVGVLABSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type full length STING expressed in 293T cells incubated for 7 hrs by luciferase/cell based assay
Measurement: EC50 = 10940 nM (pChEMBL 4.960000038146973)
Descriptors: MW 789.55, ALogP 0.68, HBA 20, HBD 7, PSA 329.9, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)cn1
InChIKey: AKFZSHPZKXBMCK-BBRMVZONSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 110.85 nM (pChEMBL 6.960000038146973)
Descriptors: MW 529.93, ALogP 2.93, HBA 8, HBD 3, PSA 130.9, QED 0.45
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(Cl)c4)s3)cccc2s1
InChIKey: SCPUCWVMRBQJLW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 4398.7 nM (pChEMBL 5.360000133514404)
Descriptors: MW 426.95, ALogP 5.31, HBA 4, HBD 2, PSA 72.19, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
InChIKey: WQEFYEUNVFDIII-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.57, ALogP 3.49, HBA 8, HBD 1, PSA 138.19, QED 0.17
Compound (SMILES): CON(C)C(=O)Oc1ccc(-c2coc3cc(OC(=O)N(C)OC)cc(O)c3c2=O)cc1
InChIKey: PCLHCZYIIDGCQA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 444.4, ALogP 3.15, HBA 9, HBD 1, PSA 127.98, QED 0.59
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)Nc2cccc(-c3sc(N)nc3C)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LLSVRGWJGSWAPP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 436.59, ALogP 4.32, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)N1CCCCC1)C2
InChIKey: VUEKKKDGNCPLAN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 4.73, HBA 5, HBD 0, PSA 71.7, QED 0.57
Compound (SMILES): C#CCOCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: NPKRZVPZKWYOGG-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1073.34
Compound (SMILES): C[C@@]1(c2cccc(Nc3ccc(C4CC4)nc3)c2Cl)CC(=O)N(C2CCOCC2)C(=N)N1
InChIKey: SMWXTFXZNJCTMY-DEOSSOPVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 453.97, ALogP 4.51, HBA 5, HBD 3, PSA 90.34, QED 0.62
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCNCC3)c2cc1OC
InChIKey: IWCQFLMFZIICRT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 388.52, ALogP 2.17, HBA 8, HBD 3, PSA 83.57, QED 0.56
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(OCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2
InChIKey: SLUQNZOSUXAFBM-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in ERK phosphorylation incubated for 2 to 4 hrs by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 559.05, ALogP 5.75, HBA 8, HBD 1, PSA 79.54, QED 0.27
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4ccc5ccccc5n4)CC3)c2[nH]1
InChIKey: ZXICUZJFSXLALO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 359.43, ALogP 2.73, HBA 4, HBD 2, PSA 68.02, QED 0.59
Compound (SMILES): COc1cc2c(cn1)N(C)C(=O)[C@@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)CC2
InChIKey: JXFYROJRZJPKTQ-IRXDYDNUSA-N
Target: RalA-binding protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q62172
Assay: Inhibition of mouse RIP1
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.48, ALogP 1.92, HBA 7, HBD 1, PSA 102.24, QED 0.68
Compound (SMILES): CCCN(CCC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIKey: SDSCJDCHYKVMHL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 449.62, ALogP 5.55, HBA 4, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): O=C(Nc1nccs1)C(c1cc[nH]n1)N1Cc2ccccc2C1=O
InChIKey: ROZYUWBHJQPYBK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.38, ALogP 2.2, HBA 5, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(NC(=O)c2ccc(F)cc2)ccc1C
InChIKey: WJTLXUGJQIDIJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 447.55, ALogP 5.16, HBA 3, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): CCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: XXDSKBHNBRCBID-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 224.4 nM (pChEMBL 6.650000095367432)
Descriptors: MW 368.5, ALogP 4.27, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC2=NS(=O)(=O)c3ccc(Cl)cc3N2)cc1
InChIKey: PFAPVCWLWJEDAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 414.9, ALogP 1.29, HBA 6, HBD 3, PSA 130.72, QED 0.69
Compound (SMILES): CCc1ccc(C2CC(c3ccc(CN4CC(C(=O)[O-])C4)cc3)=NO2)cc1.[Na+]
InChIKey: VTKJGBWCFGHWAK-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 364.45, ALogP 3.63, HBA 4, HBD 1, PSA 62.13, QED 0.85
Compound (SMILES): O=C(N[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2)c1ccccc1
InChIKey: XRFAVQCUBSYAIS-WUCHXUMNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from recombinant human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 444.58, ALogP 3.79, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): CC1(C)COc2c(C(=O)N[C@H]3CN4C(=N)N[C@@H](CO)[C@@H]5NC(=N)N[C@@]54C3(O)O)cccc21
InChIKey: ZUPILDXMDFYYGB-SWDXJLKVSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.48, ALogP -2.46, HBA 7, HBD 9, PSA 186.05, QED 0.23
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1ccc(-c2ccc(Cl)c(C)c2)cc1OC
InChIKey: LPSTUIKKMUOIOD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.99, ALogP 4.99, HBA 7, HBD 2, PSA 126.66, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)CCC/C(=C\C(=O)O)C2O
InChIKey: UGMMUKXOWYESQU-DHZHZOJOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 232.28, ALogP 2.38, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): c1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: CQQFROSWZZEHKA-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.5, ALogP 4.3, HBA 4, HBD 2, PSA 75.18, QED 0.41
Compound (SMILES): CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC
InChIKey: OESLVPZARHNUSJ-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 601.69, ALogP 3.74, HBA 9, HBD 4, PSA 143.67, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1
InChIKey: YSWCKTNARSLDLQ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 444.5, ALogP 1.81, HBA 9, HBD 4, PSA 153.96, QED 0.32
Compound (SMILES): Cc1sc(C2CCN(CCCCc3cn(C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: MIOFFYRKIMGZKM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 595.21, ALogP 9.13, HBA 6, HBD 0, PSA 54.08, QED 0.16
Compound (SMILES): FC(F)(F)c1cc(NCc2cccc(Br)c2)c2cn[nH]c2c1
InChIKey: ICJWCKAUHQRSHF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.17, ALogP 4.96, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): Nc1nc(C(=O)NCc2cccnc2)cn2c1nc1ccccc12
InChIKey: DMRGTSADNQMEHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 2, PSA 98.2, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)CC1
InChIKey: DIMOQBNFIGMIPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type EGFR (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 = 36.08 nM (pChEMBL 7.440000057220459)
Descriptors: MW 461.57, ALogP 3.01, HBA 7, HBD 2, PSA 89.62, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1(c2ccccc2)CC1
InChIKey: MFLSWUJMLWKBEZ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of ELOVL6 (unknown origin) using C16-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.41, ALogP 3.88, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CC(C)CNC(=O)c1cn2c(nc3ccccc32)c(N)n1
InChIKey: FXIFYNGLZONIFC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 283.34, ALogP 1.85, HBA 5, HBD 2, PSA 85.31, QED 0.77
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4c[nH]c5ccccc45)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: SWQKPSLHNJIZMB-XXIQNXCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 619.81, ALogP 5.83, HBA 5, HBD 2, PSA 80.91, QED 0.25
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2Cc3ccccc3C2)cc1
InChIKey: QCKGAEKQACBALR-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 428.47, ALogP 3.97, HBA 3, HBD 2, PSA 85.23, QED 0.64
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C3CCCCC3)nc3ccccc32)cc1
InChIKey: XMVBWUBLQXSFBU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 587.79, ALogP 7.97, HBA 6, HBD 1, PSA 90.29, QED 0.18
Compound (SMILES): CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(OC4CCOC4)nn23)c1
InChIKey: XNMAPUNKOCMYMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 419.45, ALogP 1.72, HBA 9, HBD 1, PSA 108.46, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: DGDOWNFPWFXXAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.05, ALogP 6.51, HBA 8, HBD 3, PSA 121.79, QED 0.21
Compound (SMILES): O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIKey: WTWFBKFNVCFROY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.72, ALogP 5.18, HBA 4, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccc(F)cc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: KGYXWCPWOVIPDO-RUZDIDTESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.61, ALogP 4.64, HBA 5, HBD 1, PSA 66.84, QED 0.45
Compound (SMILES): CC(C)CC1(CC(C)C)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1
InChIKey: AIWCEXVSFHVQKB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE incubated measured after 25 mins by spectrophotometric analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 384.95, ALogP 5.88, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCC1)NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)c1nc2cccc(-c3ccccc3)c2[nH]1
InChIKey: TWWVKWRWOIOXBR-VWQOAKDWSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to MBP-tagged human recombinant ENL (489 to 559 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 856.13, ALogP 4.62, HBA 8, HBD 7, PSA 220.51, QED 0.08
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CC1
InChIKey: UZJDRMCNXLXFAH-CMOCDZPBSA-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-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 498.58, ALogP 1.19, HBA 6, HBD 4, PSA 142.7, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCc3cc4cc(c3)CSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSC4)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)N2
InChIKey: GRHCYZBYNORHKC-GCVMRCQQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to fibrinogen in human HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2183.58
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccccc3)cc2)S1
InChIKey: VLCQEDLNVOGCBZ-BUVRLJJBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.55, ALogP 4.77, HBA 6, HBD 1, PSA 88.07, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)/C(Cc2cn(CCCCCCNC(=O)CCNC(=O)CCNC(=O)CO[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)nn2)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: VUPKAWACIDJFJR-HNMVIIMASA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta (1 to 42) oligomer measured by fluorescence polarization assay
Measurement: Kd = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1117.48
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(CN3CCCC(CN4CCOCC4)C3)n2)cc1
InChIKey: VFQGZIAZHIRPPQ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Positive allosteric modulator activity at GLP-1R in rat INS1 beta-cells assessed potentiation of GLP-1(7-36)NH2 induced insulin secretion at 0.1 nM incubated for 30 mins in presence of exendin(9-39)NH2 by ELISA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.44, ALogP 3.3, HBA 6, HBD 0, PSA 54.63, QED 0.75
Compound (SMILES): CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: LFHIIRYLQNMSCR-KCWPFWIISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 542.68, ALogP 3.67, HBA 9, HBD 2, PSA 111.55, QED 0.46
Compound (SMILES): CC1(CNC2CC2c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CCNCC1
InChIKey: OZGYPGKEBOFBFZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 425.6, ALogP 3.27, HBA 4, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: RYGJIKURQDMMQZ-YUDQIZAISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Non-covalent inhibition of Calpain 1 (unknown origin) incubated for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 501.59, ALogP 6.61, HBA 4, HBD 1, PSA 75.44, QED 0.26
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)CCl)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: DBKURSLDNAKNLU-INIZCTEOSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human cathepsin F using Z-Phe-Arg-AMC as substrate by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.79, ALogP 3.63, HBA 4, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(c4ccncc4)CC3)nc12
InChIKey: SPXJUIUQOLDKNX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by scintillation counting method
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 381.51, ALogP 3.15, HBA 6, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(N4CCCC4)nc3)C[C@H]2C)n1
InChIKey: DOGPUYUYHRIAAX-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 535.6, ALogP 3.16, HBA 10, HBD 0, PSA 96.17, QED 0.49
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@](C)(O)CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIKey: VRGFZOXHCPIFTF-WLNXWIOISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in SDF-1alpha stimulated human whole blood assessed as reduction in phospho-AKT kinase activity preincubated for 1 hr followed by SDF-1alpha stimulation and measured after 2 mins by flow cytometric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 581.7, ALogP 2.53, HBA 9, HBD 4, PSA 172.02, QED 0.33
Compound (SMILES): N[C@@H]1C[C@@H]1c1cc(F)c(Br)cc1F
InChIKey: SGUWSJVKVPNXAI-MLUIRONXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 248.07, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC(C)(C(=O)NCC(F)(F)F)C1
InChIKey: LUYJDCJUSBGCTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 5968.2 nM (pChEMBL 5.21999979019165)
Descriptors: MW 356.35, ALogP 1.7, HBA 5, HBD 2, PSA 77.15, QED 0.87
Compound (SMILES): COc1ccc(CN2CC[C@]34OC[C@H](C(C)C)N3C(=O)CC[C@@H]4C2)cc1
InChIKey: YLBHJBBTUJVMCK-YFVAEKQCSA-N
Target: Type II NADH:quinone oxidoreductase NdhA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95200
Assay: Inhibition of Mycobacterium smegmatis MC2 155 recombinant ndhA assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 358.48, ALogP 2.89, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M3 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: Kd = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CN(CC1OCCO1)C(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: HHHPAIPLLVZZFS-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 472.55, ALogP 4.29, HBA 6, HBD 2, PSA 92.79, QED 0.51
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(C#CCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: KZMUVACFBUHHDG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 20230 nM (pChEMBL 4.690000057220459)
Descriptors: MW 541.63, ALogP 5.42, HBA 8, HBD 2, PSA 112.77, QED 0.17
Compound (SMILES): O=C(CCCCCNC(=O)c1cccc2cc3ccccc3nc12)NO
InChIKey: IQSOIKNMFKWXSR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC-6 (unknown origin) expressed in Escherichia coli BL21 (DE3) in HeLa nuclear extract using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by Bradford reagent method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 351.41, ALogP 3.18, HBA 4, HBD 3, PSA 91.32, QED 0.26
Compound (SMILES): CCC(=O)N1CCC[C@@H](N2CC(c3cccc(F)c3Cl)=C(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: RBZJHBAPOKJZFW-RUZDIDTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 618.2, ALogP 6.22, HBA 7, HBD 1, PSA 67.84, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc[n+](Cc3ccc(F)cc3)cc2)cc1OC.[Br-]
InChIKey: GTNZQLOSWVNPEP-AAGWESIMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE preincubated for 6 mins followed by substrate addition using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman method
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 393.44, ALogP 3.83, HBA 3, HBD 1, PSA 51.44, QED 0.49
Compound (SMILES): Cc1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(NCc3ccc(F)cc3F)nc2c1
InChIKey: CYMJCVZONIXLKV-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of N-terminal human TRKC (456 to 825 residues) expressed in baculovirus expression system using TK as substrate measured after 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 406.44, ALogP 5.17, HBA 5, HBD 3, PSA 78.52, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Br)c1
InChIKey: QEZWCFLEOPIAKW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 179.5 nM (pChEMBL 6.75)
Descriptors: MW 492.32, ALogP 6.87, HBA 6, HBD 2, PSA 62.73, QED 0.32
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)NCCC#N)C1
InChIKey: OSYOIRNMSTXJRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 327.39, ALogP 1.05, HBA 6, HBD 2, PSA 100.94, QED 0.8
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4CCOCC4)nc3)n2)c1Cl
InChIKey: LFFMUTDOMVUDHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 555.43, ALogP 4.98, HBA 11, HBD 2, PSA 119.44, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AYVXZJJETFDCMM-YOHOSCLUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1024.12
Compound (SMILES): CN(C)CCCNC(=O)c1nc2c(N3CC(C)(C)c4ccccc43)ncnc2s1
InChIKey: LVSWSCZOVNFBCZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of phosphorylation of eIF4E (unknown origin)
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.55, ALogP 3.2, HBA 7, HBD 1, PSA 74.25, QED 0.63
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(c4ncccn4)CC3)nc12
InChIKey: JAIDCXAXNMMWJI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by scintillation counting method
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.49, ALogP 2.55, HBA 7, HBD 1, PSA 74.25, QED 0.73
Compound (SMILES): CCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)CC)c3ccccc23)n1
InChIKey: FLGREYLWZUTSOT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 672.68, ALogP 5.96, HBA 10, HBD 1, PSA 95.83, QED 0.23
Compound (SMILES): Cl.O=C1C=C(Nc2ccccc2N2CCNCC2)C2=NS(=O)(=O)c3cccc1c32
InChIKey: RVXKOLGQSWIVHC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of His-tagged recombinant human Cathepsin B expressed in HEK293 cells using Z-Leu-Arg-AMC as substrate incubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 394.46, ALogP 1.78, HBA 6, HBD 2, PSA 90.87, QED 0.82
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IPCOKIQQQVGBQN-FUWISXPPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 561.44, ALogP 1.89, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): COc1cc(S(N)(=O)=O)ccc1OCCC(N=[N+]=[N-])C1COc2ccccc2O1
InChIKey: ICGMHRGRBDFTOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6144 nM (pChEMBL 5.210000038146973)
Descriptors: MW 420.45, ALogP 2.63, HBA 7, HBD 1, PSA 145.84, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O
InChIKey: FFOVHTBAXFHJMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 335.72, ALogP 3.59, HBA 6, HBD 3, PSA 87.5, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4cccnc4c3)cc2)n(-c2ccc3ncccc3c2)n1
InChIKey: DQLDULIEUKHCJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Biochemical Assay: The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 528.62, ALogP 7.7, HBA 6, HBD 2, PSA 93.96, QED 0.24
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ncc2ncn(-c3ccc(C#N)cc3)c2n1
InChIKey: SSZIHPTWVQZXAO-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant assessed as reduction in luciferase reporter activity by single-round assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.44, ALogP 4.58, HBA 7, HBD 1, PSA 103.21, QED 0.51