lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(OCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: XXLUFJJNMDGULO-CUFXFIHSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 945.08, ALogP 3.79, HBA 13, HBD 5, PSA 253.94, QED 0.06
Compound (SMILES): C[C@@H]1CN(c2ccc(Cl)nn2)CCN1C(=O)Cc1ccc(C2CC2)c(F)c1
InChIKey: NXVZJHRMNNHAHE-CYBMUJFWSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 388.87, ALogP 3.43, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): CCOc1cc(Oc2cccc(Cl)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: HIAKYMXGZPTJSN-XQVMJOFOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 873.45, ALogP 7.81, HBA 8, HBD 4, PSA 153.32, QED 0.13
Compound (SMILES): CNCCCNc1ccc(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CYBJKCUHDXQKSI-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx preincubated 300 secs followed by addition of KCL/CaCl2 and measured for 300 secs in presence of Cav1 blocker nifedipine by calcium 6 dye based calcium influx assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 409.51, ALogP 4.34, HBA 5, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): Cc1cc(N(c2cc(F)c(NC(=O)c3ccnn(-c4ccc(F)cn4)c3=O)cc2F)[C@H]2C[C@H](c3ccn(C)n3)C2)c(F)cn1
InChIKey: XYXPWSUKPXBNGX-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 604.57, ALogP 4.96, HBA 9, HBD 1, PSA 110.83, QED 0.26
Compound (SMILES): Fc1cccc(Nc2nc(-c3cnc4ccccn34)cs2)c1
InChIKey: XUBINOPHSXQXIE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 310.36, ALogP 4.34, HBA 5, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): CCCOc1ccc(CNC(=O)N(Cc2ccn(C)n2)[C@H]2CCN(C)CC23CC3)cc1
InChIKey: HOVLTWZHAUDSGN-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp (QPatch) assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.58, ALogP 3.41, HBA 5, HBD 1, PSA 62.63, QED 0.7
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)cc3OC)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: KTVOVHKAVNKTGO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 554.63, ALogP 6.41, HBA 6, HBD 2, PSA 80.26, QED 0.27
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(C)c(NC(=O)c4cc(C)on4)c3)cc2C(F)(F)F)CC1
InChIKey: LGSKASQFVOYLHK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.58, ALogP 5.34, HBA 6, HBD 3, PSA 102.74, QED 0.37
Compound (SMILES): Cc1nc2sc3c(N4CC(C#N)C4)ncnc3c2c(C)c1Cl.Cl
InChIKey: LVSFFQIWNSOBSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 329.82, ALogP 3.47, HBA 6, HBD 0, PSA 65.7, QED 0.68
Compound (SMILES): COc1cccc2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc12
InChIKey: OECXXQZORMTYEV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 373.38, ALogP 4.82, HBA 6, HBD 0, PSA 57.13, QED 0.51
Compound (SMILES): C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(Br)cc2OCCO)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: IPVHCVIMVKRZDS-LLVKDONJSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 596.23, ALogP 4.78, HBA 9, HBD 3, PSA 159.35, QED 0.3
Compound (SMILES): COc1cccc(CCNC(=O)/C(=C/c2ccc(Br)cc2)CS(=O)(=O)CCC#N)c1
InChIKey: NDAZVORPCTXKHM-XMHGGMMESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 491.41, ALogP 3.53, HBA 5, HBD 1, PSA 96.26, QED 0.51
Compound (SMILES): Cc1cc2c(N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)[C@H]3C[C@H](c4ccn(C)n4)C3)nccn2n1
InChIKey: LOZZWMDRSOTUFT-KESTWPANSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1765 nM (pChEMBL 5.75)
Descriptors: MW 626.6, ALogP 4.47, HBA 11, HBD 1, PSA 128.13, QED 0.28
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(OC4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: ZRKKBISFEFMBPH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.52, ALogP 5.29, HBA 6, HBD 2, PSA 96.7, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(-c2nc(Nc3ccc(N(C)C)cc3)c3ccccc3n2)cc1
InChIKey: IBCQQAPEXPNDLY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 397.48, ALogP 4.47, HBA 5, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2ccc(O[C@@H](C)C(N)=O)cc2OC3)ncn1
InChIKey: MNSJBCCWPDMZHL-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 361.4, ALogP 3.26, HBA 5, HBD 1, PSA 87.33, QED 0.77
Compound (SMILES): CC(=O)Nc1nc(F)c(CN2CC[C@H](OCc3nnc(C)o3)C[C@@H]2C)s1
InChIKey: OFNRINRWEARWEM-CABZTGNLSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 383.45, ALogP 2.5, HBA 8, HBD 1, PSA 93.38, QED 0.82
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: VZXVOEAENBTHRJ-VRHCTWJESA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.26
Compound (SMILES): Cc1ccc(CC(CNC=O)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: FWNKSTXAUAFNCU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.54, ALogP 4.12, HBA 4, HBD 2, PSA 62.81, QED 0.42
Compound (SMILES): CC(C)N1CCN(C(=O)CN2C(=O)CCc3cc(-c4ccc5nnc(Cc6ccc7ncccc7c6)n5n4)ccc32)CC1
InChIKey: WIARNNBXTHQULO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 574.69, ALogP 3.76, HBA 8, HBD 0, PSA 99.83, QED 0.3
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1ccc(F)c(F)c1
InChIKey: ZCXSTHSXSXKKNY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 421.45, ALogP 5.18, HBA 3, HBD 1, PSA 58.22, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)C1c2cccc[n+]2CC(=O)N1c1ccc(Br)cc1
InChIKey: XYFGTGHUJKVJHF-UHFFFAOYSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 423.29, ALogP 3.46, HBA 2, HBD 1, PSA 53.29, QED 0.66
Compound (SMILES): CNC(=O)c1n[nH]c2ccc(NCc3cc(F)ccc3OCC(F)(F)F)cc12
InChIKey: RKCYPSIGURJFTP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.34, ALogP 3.61, HBA 4, HBD 3, PSA 79.04, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: MUELPSKLOVEPGT-LWYXPJSDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of biotinylated BH3 peptide from N-terminal His6-tagged human Mcl-1 ligand binding domain (172 to 323 residues) expressed in Escherichia coli BL21(DE3) gold pLysS cells preincubated with protein for 2 hrs followed by incubation with BH3 peptide for 2 hrs by DELFIA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 2640.01
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)N1CCCCC1
InChIKey: UYTYKFDEXNFOSZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 275.39, ALogP 3.51, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cnc(-c3ccc(Br)cc3)s2)cc1
InChIKey: IDOBUQHLAUPZSL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.22, ALogP 5.15, HBA 4, HBD 0, PSA 56.03, QED 0.48
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3cccnc3)s2)=C(O)C1
InChIKey: XZGDCZIQMGHPDV-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 30280 nM (pChEMBL 4.519999980926514)
Descriptors: MW 451.59, ALogP 6.3, HBA 6, HBD 2, PSA 87.49, QED 0.57
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cc(Cl)nn3CC3CCOCC3)c2o1
InChIKey: IHUVUTPEFMZQJN-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 538.07, ALogP 2.54, HBA 9, HBD 0, PSA 102.81, QED 0.48
Compound (SMILES): CC(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)C(=O)N[C@H](COCc1ccccc1)Cc1ccccc1
InChIKey: PFMSVEMPPFLVER-OVOJMXFRSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of Escherichia coli GlpG extracted from Escherichia coli C43(DE3) using KSp96 as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 717.87, ALogP 1.25, HBA 8, HBD 8, PSA 233.28, QED 0.03
Compound (SMILES): Cc1cc(C)cc(COc2cnc(-n3cc(C(=O)O)cn3)nc2)c1
InChIKey: ZLPJWSNUHOXTHI-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 324.34, ALogP 2.56, HBA 6, HBD 1, PSA 90.13, QED 0.78
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(CCN2CCS(=O)(=O)CC2)cc1
InChIKey: DIQHUQXFMQZDSL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 570.76, ALogP 3.68, HBA 6, HBD 3, PSA 128.44, QED 0.4
Compound (SMILES): CC(C)c1cc(Br)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: YCBYTRDBVSZWCV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of LPS/nigericin-induced caspase-1 activation
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 489.44, ALogP 6.36, HBA 3, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3Cl)c3nccn4nccc34)C2)n1
InChIKey: PCQXJPMKABHTLL-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 629.03, ALogP 4.67, HBA 11, HBD 1, PSA 128.13, QED 0.27
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1c[nH]cn1
InChIKey: OIQAPJWKCIXVQU-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 172.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 356.18, ALogP 3.12, HBA 3, HBD 1, PSA 66.06, QED 0.72
Compound (SMILES): COC(=O)[C@@H]1CCC[C@@H]2[C@@](C)(C[C@H](OC(=O)C(C)C)C3=CC(=O)OC3)[C@H](C)C[C@H](O)[C@]21C
InChIKey: ZNQDVHFJNBBCKK-KWQQYHHZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.57, ALogP 3.43, HBA 7, HBD 1, PSA 99.13, QED 0.49
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: WRJMKBTWRAKLIN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 395.38, ALogP 6.03, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): COc1cccc(C#CC2CCN(Cc3cnc(NC(C)=O)s3)CC2)n1
InChIKey: GOCYYCTUVVMYNM-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 22.52 nM (pChEMBL 7.650000095367432)
Descriptors: MW 370.48, ALogP 2.77, HBA 6, HBD 1, PSA 67.35, QED 0.84
Compound (SMILES): COc1cc(COc2cnc(-n3cc(C(=O)O)cn3)nc2)cc(OC)c1
InChIKey: VREJHJPBWANOOS-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.34, ALogP 1.96, HBA 8, HBD 1, PSA 108.59, QED 0.68
Compound (SMILES): Cc1cccc(/C(N)=N/OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n1
InChIKey: UEFKHUZTQIJYGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 405.24, ALogP 4.14, HBA 6, HBD 1, PSA 103.6, QED 0.3
Compound (SMILES): CCOC1(C#Cc2cccc(OC)n2)CCN(Cc2cnc(NC(C)=O)s2)CC1
InChIKey: UXFJUQWEPMNKJE-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 521.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 414.53, ALogP 2.93, HBA 7, HBD 1, PSA 76.58, QED 0.73
Compound (SMILES): C[C@@H]1C[C@H](O)[C@@]23COC[C@@H]2CCC[C@@H]3[C@@]1(C)CCC1=CC(=O)OC1
InChIKey: PMWLLTSRBKFSOM-MCYDHMDPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.46, ALogP 3.09, HBA 4, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCN(CC)CC
InChIKey: GTNNXXURTGIYOQ-XIFFEERXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 633, ALogP 8.31, HBA 5, HBD 3, PSA 82.7, QED 0.06
Compound (SMILES): CNC(=O)c1ncn2c1CC[C@H](c1c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3OC)c1F)C2
InChIKey: UUHQQBJHCZJTFD-NSHDSACASA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 511.94, ALogP 3.11, HBA 7, HBD 2, PSA 115.21, QED 0.53
Compound (SMILES): c1ccc(-c2nc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: XKQVIAHPYDZQDP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 328.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BFBINAWAQBYZMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.58, ALogP 2.22, HBA 6, HBD 3, PSA 146.87, QED 0.4
Compound (SMILES): O=C(N/C=C/c1ccc(O)cc1)c1c(-c2ccc(O)c(O)c2)c(-c2ccc(O)c(O)c2)c(C(=O)N/C=C/c2ccc(O)cc2)n1CCc1ccc(O)cc1
InChIKey: YJMVQWRZNYQEJK-PHEFWILJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 725.75, ALogP 6.81, HBA 10, HBD 9, PSA 204.74, QED 0.06
Compound (SMILES): Cn1c(CN2C(=O)c3cc(F)ccc3[C@]23CCN(Cc2ccc(F)cc2)C3=O)cc2nc(N)ccc21
InChIKey: VVGCXPSTMWGGJL-MHZLTWQESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 487.51, ALogP 3.72, HBA 5, HBD 1, PSA 84.46, QED 0.48
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NCC4CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: BAAKRBUNXRRBLQ-ABNSBUSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 669.91, ALogP 7.15, HBA 7, HBD 1, PSA 72.5, QED 0.32
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCC#Cc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)n2)cc1
InChIKey: ZIYSEBHHSBKGIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 791.87, ALogP 4.1, HBA 11, HBD 4, PSA 206.59, QED 0.07
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C(C)=C/S(C)(=O)=O)n[nH]1
InChIKey: UPTDAGMPQFRTBE-VAWYXSNFSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 363.44, ALogP 2.15, HBA 5, HBD 2, PSA 101.15, QED 0.78
Compound (SMILES): COc1cc(N)nc2cc(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3ccc(F)cc3)C4=O)[nH]c12
InChIKey: OMNDJELUIXRXTC-MHZLTWQESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 503.51, ALogP 3.72, HBA 5, HBD 2, PSA 104.55, QED 0.43
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: SBIUHZNXIGZCAM-HKBQPEDESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 911.95, ALogP 7.95, HBA 14, HBD 3, PSA 175.52, QED 0.1
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(c2)c(CNCc2ccc(O)c(O)c2)cn3C)cc1
InChIKey: BAYIMUHPOFTUKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 1168 nM (pChEMBL 5.929999828338623)
Descriptors: MW 429.52, ALogP 4.12, HBA 5, HBD 4, PSA 86.52, QED 0.33
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCc3ccc(Cl)cc3)ccc(O)c2N1
InChIKey: HJZVFHJMYUVJSS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 362.81, ALogP 2.24, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): CNC(=O)c1n[nH]c2ccc(NCc3cc(F)ccc3OC3CCOC3)cc12
InChIKey: FYWSMVBXAAYYKN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 384.41, ALogP 2.84, HBA 5, HBD 3, PSA 88.27, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: TVXXUZLQSJLBJX-NWFPUUSWSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 5072.72
Compound (SMILES): CC(C)(C)C(=O)c1c[nH]c(-c2sc(N(c3cn[nH]c3)C3CC3)nc2C(N)=O)c1
InChIKey: SMGDJLKHNFELEF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 398.49, ALogP 3.49, HBA 6, HBD 3, PSA 120.76, QED 0.55
Compound (SMILES): CC(C)Cn1cc(C(=O)N[C@@H](C)c2cccc(F)c2)c2cc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)ccc21
InChIKey: QOXPILCPGVNHBR-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 537.64, ALogP 6.82, HBA 4, HBD 3, PSA 91.81, QED 0.2
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)NC1CCCC1
InChIKey: XQLKNUIRNZTAJD-NTCAYCPXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 425.35, ALogP 3.22, HBA 4, HBD 1, PSA 87.03, QED 0.68
Compound (SMILES): COc1ccc(Sc2cc(C(F)(F)F)ccn2)cc1CC1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: NBTQNONJXOEFCN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 502.56, ALogP 6.06, HBA 5, HBD 1, PSA 62.66, QED 0.44
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(C2CCN(S(C)(=O)=O)CC2)ncc1Cl
InChIKey: VXWWUYSUGISJMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 473.02, ALogP 3.19, HBA 7, HBD 1, PSA 109.33, QED 0.69
Compound (SMILES): CCC(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: OQTIPAXTJOCVIQ-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 586.66, ALogP 5.61, HBA 8, HBD 1, PSA 106.78, QED 0.23
Compound (SMILES): CCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: ULAPCXFVFJWVQP-UBKCAVGVSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 233.31, ALogP -1.02, HBA 5, HBD 5, PSA 92.95, QED 0.38
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Cl)cc1)C(=O)NC1CCCC1
InChIKey: XDCIYKHLKQLYBV-NTCAYCPXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 380.9, ALogP 3.11, HBA 4, HBD 1, PSA 87.03, QED 0.74
Compound (SMILES): Cc1c(COc2ccc(CNC[C@H](O)CO)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNC[C@H](O)CO)cc3Cl)nsc12
InChIKey: ILGGJYPYVVBFPM-UIOOFZCWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 697.69, ALogP 5.79, HBA 10, HBD 7, PSA 139.13, QED 0.07
Compound (SMILES): CNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2cncs2)cc1
InChIKey: QNBYZAPNKWTVTR-FQEVSTJZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.54, ALogP 3.4, HBA 6, HBD 2, PSA 57.62, QED 0.55
Compound (SMILES): CCCNC(=O)/C(=C/c1cc2ccccc2s1)CS(=O)(=O)CCC#N
InChIKey: SZCVFQRGJALYLZ-NTCAYCPXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 3.14, HBA 5, HBD 1, PSA 87.03, QED 0.72
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-c2ccccc2)cc1O
InChIKey: IWVSRUNXOQSAFC-RBUKOAKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.43, ALogP 5.78, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): COc1ccccc1NC(=S)NNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: VGXJRMKRVMGZIA-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 11980 nM (pChEMBL 4.920000076293945)
Descriptors: MW 467.55, ALogP 5.02, HBA 4, HBD 4, PSA 91.07, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5csc6ccccc56)coc4c3)cc2)CC1
InChIKey: GEKNLRRDTWJWIS-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.56, ALogP 6.13, HBA 5, HBD 0, PSA 32.51, QED 0.35
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: HDOBXVNKDLCBIH-NHCUHLMSSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 34.44 nM (pChEMBL 7.460000038146973)
Descriptors: MW 487.46, ALogP 4.24, HBA 5, HBD 0, PSA 71.33, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(C)c1
InChIKey: ZWQLULXLRQBORM-NRSPTQNISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 466.62, ALogP 6.69, HBA 4, HBD 2, PSA 92.43, QED 0.43
Compound (SMILES): CO[C@@]1(C)[C@H](OC(=O)CN)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: UITJPENLKCGIOI-HBFSDRIKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 405.4, ALogP 1.06, HBA 9, HBD 2, PSA 134.38, QED 0.71
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N(CCN2CCCCC2)C3=O)cc1
InChIKey: LZEVKRIFCLEKTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 20930 nM (pChEMBL 4.679999828338623)
Descriptors: MW 491.61, ALogP 3.71, HBA 5, HBD 1, PSA 86.79, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cc2ccc(-c3ccccc3)cc2)nc(C(F)F)c1O
InChIKey: LAMHWXYIDQJDBV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 413.38, ALogP 3.19, HBA 5, HBD 3, PSA 112.41, QED 0.55
Compound (SMILES): CNc1nccc(CN(CC2CCNCC2)C(=O)CCCCCCSc2nnc(CC(C)C)n2Cc2ccccc2)n1
InChIKey: MAIDVXJWAKMDKG-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 592.86, ALogP 5.43, HBA 9, HBD 2, PSA 100.86, QED 0.16
Compound (SMILES): Cc1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: YSFSFUDYGWTRGX-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of full-length BTK (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 556.65, ALogP 4.21, HBA 11, HBD 1, PSA 142.01, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2nnn([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: FMWZZTJMORDQAE-YSIASYRMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.07, ALogP 6.48, HBA 5, HBD 2, PSA 97.11, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3[nH]c4ccccc4c3C2)cc1
InChIKey: APBDEZWFJFXSON-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.38, ALogP 2.85, HBA 3, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3cc(C)ccc23)cc1
InChIKey: FBSNOMJTKBHZPU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 460.6, ALogP 5.6, HBA 6, HBD 1, PSA 75.19, QED 0.39
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)Cc3ccc(C4CC4)cc3F)CC2)nn1
InChIKey: QDOXEUXHHCGQMM-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 365.41, ALogP 2.26, HBA 5, HBD 0, PSA 73.12, QED 0.83
Compound (SMILES): CCc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cnn(C)c2Cl)CC1
InChIKey: YIBRVYXXHSSXLH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.92, ALogP 2.25, HBA 7, HBD 0, PSA 85.39, QED 0.66
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1CC1CCCCC1
InChIKey: IMAVUVKNIAVLQV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.38, ALogP 2.62, HBA 5, HBD 0, PSA 46.32, QED 0.86
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1n[nH]c2ccccc12
InChIKey: YDOLRKKFQRLTMO-XBXARRHUSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.32, ALogP 0.85, HBA 4, HBD 2, PSA 91.92, QED 0.87
Compound (SMILES): O=c1[nH]c2c(N3CCN(CCCc4c[nH]c5ccc(Cl)cc45)CC3)cccc2n1Cc1ccccc1
InChIKey: LJIZVKWBEVEPDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.05, ALogP 5.27, HBA 4, HBD 2, PSA 60.06, QED 0.32
Compound (SMILES): N=c1oc2cc(F)cc(F)c2cc1C(N)=S
InChIKey: OYMWETSFXGNNJP-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Activation of His-tagged human PP5 extracted from Escherichia coli BL21 using pNPP as substrate assessed as increase in phosphatase activity incubated for 30 mins by spectrophotometric analysis
Measurement: EC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 240.23, ALogP 1.82, HBA 3, HBD 2, PSA 63.01, QED 0.75
Compound (SMILES): COC[C@H](NC(=O)c1cc(NC(=O)c2cc(OC)c3ccc(OC)cc3n2)cc(B(O)O)c1)C(C)C
InChIKey: LDBGGTVUMHGCKI-QFIPXVFZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.34
Compound (SMILES): COCC[C@H](c1nccc(C)c1F)N1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3cccc(OC)n3)cc2)C1
InChIKey: DWUMMPVIMBBICX-XTBZXYEFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 2 hrs by IP-one detection reagent based microplate reader assay
Measurement: IC50 = 3.008 nM (pChEMBL 8.520000457763672)
Descriptors: MW 591.73, ALogP 4.55, HBA 7, HBD 1, PSA 96.89, QED 0.35
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIKey: LMELJDFVQVIIMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 509.64, ALogP 4.6, HBA 6, HBD 1, PSA 85.13, QED 0.36
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCCNC1
InChIKey: WGUNXAUTLIUELY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.6, ALogP 4.37, HBA 7, HBD 3, PSA 79.17, QED 0.53
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)C(=O)NO)c1ccccc1
InChIKey: GYSTVJYXBPSVIF-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant human full-length ADAMTS7 truncated before the C-terminal PLAC domain using FAM-Glu-Ala-Ala-Ala-Arg-Ala-Glu-Ala-Ala-Ala-Lys-TAMRA as substrate measured after 24 hrs by FRET assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 550.01, ALogP 3.42, HBA 6, HBD 4, PSA 133.83, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O
InChIKey: BUUBREMWCSOFJY-IGUCBEICSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to N-terminal MDMX (23 to 111 residues) (unknown origin) extracted from Escherichia coli BL21-Gold (DE3) assessed as dissociation constant by FRET analysis
Measurement: Kd = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1650.94