lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC1=O
InChIKey: FNFABWIIQJFQLF-IVXOOQPNSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1564.84
Compound (SMILES): Cc1c(NC(=O)c2cccc(NC(=O)Nc3cccc(C(=O)Nc4cc(C(=O)Nc5ccc6c(S(=O)(=O)[O-])cccc6c5S(=O)(=O)[O-])n(C)c4C)c3)c2)cc(C(=O)Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O-])n1C.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZLGOPJILZFOHMQ-UHFFFAOYSA-J
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) assessed as reduction in AGA*IA cleavage after 3 hrs by WST1 dye based colorimetric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1143.18
Compound (SMILES): C[C@@H]1CCC[C@@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
InChIKey: WOMKDMUZNBFXKG-ICCXJUOJSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Inhibition of Plasmodium falciparum KRS expressed in Escherichia coli BL21 using tRNA(Lys) as substrate after 45 mins in presence of L-lysine by AMP-GLO assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.33, ALogP 2.53, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(OCCCN(C)C)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIKey: WERZODBELCDHFU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 = 188.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 584.62, ALogP 5.79, HBA 10, HBD 2, PSA 115.24, QED 0.16
Compound (SMILES): Cc1cc(-c2cccc(=O)n2C)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1ccc([C@H]2C[C@@H]2C(=O)O)nc1
InChIKey: IYDKISNQPMIPQB-NLJOTIRTSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.61, ALogP 6.16, HBA 5, HBD 2, PSA 84.22, QED 0.32
Compound (SMILES): CC(COc1ccccc1-c1ccccc1)N1CCC(NS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: HTIRWRUKKGIFSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 485.05, ALogP 5.22, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc(C(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: DGGRGPAHRNGGGK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 433.44, ALogP 4.89, HBA 7, HBD 2, PSA 102.17, QED 0.45
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: WLXLDDGAFRLQES-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 436.86, ALogP 3.34, HBA 6, HBD 2, PSA 102.32, QED 0.47
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1cnc2ccc(-c3cncc(F)c3)nn12
InChIKey: DCHSFOVHQMPSSL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.4, ALogP 1.39, HBA 7, HBD 1, PSA 98.48, QED 0.72
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(=O)O)c(F)c3)c(F)c2)ccn1
InChIKey: LUCVAGIVDZCQRA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of wild type recombinant human His6-tagged RIPK2 using RS repeat peptide substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 488.47, ALogP 4.33, HBA 6, HBD 4, PSA 129.65, QED 0.35
Compound (SMILES): COc1ccc([C@H]2C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O2)cc1
InChIKey: MKXKDMNFPVJSFE-DDPFVEHASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 340.46, ALogP 5.69, HBA 3, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): CS(=O)(=O)C1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CCCC1
InChIKey: XIKNSKQNYIGNJG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 471.51, ALogP 2.79, HBA 8, HBD 1, PSA 111.3, QED 0.72
Compound (SMILES): CC1(COc2ccc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)cc2)COC1
InChIKey: ITUMLSDPGXHKCM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 427.45, ALogP 3.81, HBA 5, HBD 1, PSA 65.38, QED 0.59
Compound (SMILES): N[C@H]1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)C[C@@H]1O
InChIKey: HUEXJRRSSHIGFJ-LPHOPBHVSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 434.48, ALogP 1.96, HBA 9, HBD 3, PSA 117.49, QED 0.44
Compound (SMILES): C[C@@]1(C(=O)NCc2ccccc2)CCC[C@]2(C)c3cc4occc4cc3C[C@@H](O)[C@@H]12
InChIKey: IJDYGGAXXAAENY-XNOGGZAYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 403.52, ALogP 4.73, HBA 3, HBD 2, PSA 62.47, QED 0.66
Compound (SMILES): CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: XENTZWWGCWIEHN-HLJDGUNLSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubated for 45 mins in presence of substrate-1 peptide and ATP by HTRF assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1195.35
Compound (SMILES): O=C(NCc1nnc(-c2cccc3c(=O)c4ccccc4c(=O)[nH]c23)o1)c1ccccc1
InChIKey: HSRULIAYLLLOED-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.42, ALogP 3.02, HBA 6, HBD 2, PSA 117.95, QED 0.46
Compound (SMILES): N#Cc1c(N)nc(SCc2cccnc2)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: TZCJTTSIIJEDBO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 413.51, ALogP 4.55, HBA 7, HBD 1, PSA 108.61, QED 0.57
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCCc4ccccc43)cc2)n1
InChIKey: UVTTVOUSHGWOND-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 331.42, ALogP 4.16, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: HBNBYJCDYSPKDL-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.55, ALogP 7.08, HBA 2, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): O[C@@H]1[C@H](O)CN[C@@H]1Cn1cc(-c2ccccc2)nn1
InChIKey: ALYWSXSJHQVCSB-UPJWGTAASA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of coffee beans alpha-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured after 20 mins by visible absorption spectroscopic method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.3, ALogP -0.36, HBA 6, HBD 3, PSA 83.2, QED 0.7
Compound (SMILES): CCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: DHYOCICQZVCWRJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 480.98, ALogP 4.29, HBA 6, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c(F)c(Cl)ccc12
InChIKey: HVOULLPPGWEZHR-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.66, ALogP 2.68, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3cccc(Cl)c3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIKey: WJHGHBVJJIPNFW-LJQANCHMSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 435.87, ALogP 3.64, HBA 4, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc2c1F
InChIKey: HTEKOFMWOLKPGN-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 468.49, ALogP 3.48, HBA 9, HBD 2, PSA 96.78, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccc(C(=O)O)cc3)ccc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: AANJJAKPBJHGMS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.59, ALogP 8.09, HBA 3, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(=O)CS(C)(=O)=O)cc2)cc1
InChIKey: SLZVJQPKZGCZCI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 3.42, HBA 6, HBD 0, PSA 94.58, QED 0.52
Compound (SMILES): COC(=O)Cc1ccc(OC[C@H](O)CN2CCN(c3cc(C)ccc3C)CC2)cc1
InChIKey: OANREMIQEOYENB-OAQYLSRUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A-adrenoreceptor in Sprague-Dawley rat vas deferens assessed as relaxation of (-)-noradrenaline-induced contractile response
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 412.53, ALogP 2.58, HBA 6, HBD 1, PSA 62.24, QED 0.67
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2ccc4c(c2F)N(C)C(=O)C4(C)C)C(=O)C3(C)C)cn1
InChIKey: CORRWZHCYFJMBA-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 243.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 444.51, ALogP 4.8, HBA 4, HBD 0, PSA 66.4, QED 0.57
Compound (SMILES): Cn1c(C#N)c2c(c1C(=O)NCc1cccnc1OCC(F)(F)F)CCC(C)(C)C2
InChIKey: FGOMAEMCCGRKRQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 420.44, ALogP 3.68, HBA 5, HBD 1, PSA 79.94, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: WIXZFNIBMHEUJH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 478.55, ALogP 3.31, HBA 5, HBD 0, PSA 94.37, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: IIFCYAZCYJLGIY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 328.39, ALogP 2.79, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): Nc1nc(/C=C/CNC(=O)C2Cc3ccccc3N2)c[nH]1
InChIKey: SDSWCBLIGYYEFE-HWKANZROSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.33, ALogP 1.16, HBA 4, HBD 4, PSA 95.83, QED 0.68
Compound (SMILES): CCN1CCN(Cc2ncc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIKey: IFPXZVFWKYPEHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 5156 nM (pChEMBL 5.289999961853027)
Descriptors: MW 489.6, ALogP 4.19, HBA 9, HBD 1, PSA 87.89, QED 0.41
Compound (SMILES): COc1cc(/C=C/c2ccc(OS(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)cc(OC)c1
InChIKey: XHKLZVBLMBBATN-ONEGZZNKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 34.87 nM (pChEMBL 7.460000038146973)
Descriptors: MW 598.67, ALogP 6.14, HBA 8, HBD 2, PSA 111.52, QED 0.17
Compound (SMILES): C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)C1=C
InChIKey: XPLNZIOOVCHYCY-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 451.49, ALogP 3.03, HBA 7, HBD 3, PSA 127.82, QED 0.4
Compound (SMILES): CC(c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: XUDUTRMKKYUAKI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 321.42, ALogP 3.73, HBA 3, HBD 1, PSA 41.03, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: NZHWCKUCRNYHBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 497.61, ALogP 3.5, HBA 10, HBD 2, PSA 94.57, QED 0.41
Compound (SMILES): CC1(C)CCc2ccc3c(c2C1)C(=O)C(=O)C(F)=C3
InChIKey: HFCMVRCHAPYLFB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 258.29, ALogP 3.28, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): NCCCNC(=O)c1cc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cs1
InChIKey: OZRYNPLSOIEATK-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 515.52, ALogP 4.46, HBA 7, HBD 3, PSA 123.13, QED 0.3
Compound (SMILES): CC1(C)Cc2c(c(C(=O)NCC3CC3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: VCOAFVTZDRCOGS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.35, ALogP 5.47, HBA 4, HBD 3, PSA 79.04, QED 0.49
Compound (SMILES): Cc1nc(N)c2ccn(C3CCN(C(=O)c4ccc(S(=O)(=O)F)cc4)CC3)c2n1
InChIKey: BSMZMGQPZSLAMT-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 417.47, ALogP 2.46, HBA 7, HBD 1, PSA 111.18, QED 0.66
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc([C@H]4CC[C@@H](C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: OLKDVNRJRHYWKX-GASCZTMLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.54, ALogP 3.45, HBA 7, HBD 3, PSA 122.13, QED 0.37
Compound (SMILES): CCN1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: IZIOWQPDFIGDNG-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 373.4, ALogP 3.19, HBA 3, HBD 1, PSA 48.71, QED 0.75
Compound (SMILES): O=C(CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)N/N=C/c1cc(Cl)ccc1O
InChIKey: XKTMSNLIQGNPHH-WQEKWUENSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 455.51 nM (pChEMBL 6.340000152587891)
Descriptors: MW 379.79, ALogP 2.92, HBA 4, HBD 3, PSA 73.72, QED 0.53
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cccc(C(F)(F)F)c2)c(F)c1
InChIKey: CMGWPZPIBTZFRI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 434.39, ALogP 4.78, HBA 3, HBD 2, PSA 71.19, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(O)(c3ccccc3)CC2)CC1
InChIKey: KSNYZQADVIKYIC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 512.61, ALogP 2.58, HBA 6, HBD 1, PSA 94.05, QED 0.58
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1
InChIKey: GSLCJCBURXKYPH-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 489.63, ALogP 3.1, HBA 9, HBD 2, PSA 94.45, QED 0.49
Compound (SMILES): Cl.Cl.FCCOc1ccc(CCN2CCN(CCc3ccccc3)CC2)cc1
InChIKey: LDSQHAOZFBJFNQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin uptake at SERT in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 356.49, ALogP 3.44, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3C(=O)OC
InChIKey: CADFUGGDPYDVHA-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.42, ALogP 4.51, HBA 4, HBD 1, PSA 71.78, QED 0.69
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccc(OCCCS(C)(=O)=O)cc4C)c3c2)cc1
InChIKey: UMNFFEMEHHMLRF-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 600.77, ALogP 6.13, HBA 8, HBD 1, PSA 107.06, QED 0.14
Compound (SMILES): CC(C)(C)c1ccc(CNNC(=O)c2ccc(O)cc2)cc1
InChIKey: JVTAKYDTWZWCMQ-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Partial agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 298.39, ALogP 3.12, HBA 3, HBD 3, PSA 61.36, QED 0.76
Compound (SMILES): O=C([C@@H]1CSCN1Cc1cc(I)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: RVQBWLZRZJPOCE-NRFANRHFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 539.87, ALogP 4.84, HBA 4, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c(F)c(-c3ccccc3)ccc12
InChIKey: RQGJXIIJLHDIGB-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.31, ALogP 3.69, HBA 2, HBD 3, PSA 90.39, QED 0.67
Compound (SMILES): COCCOc1cc2c(cc1OC)CCN(CCOc1ccc(/C=C/C(=O)c3cccc(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2
InChIKey: GGPJWARLTFUFTL-SFQUDFHCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 657.77, ALogP 6.85, HBA 8, HBD 1, PSA 99.22, QED 0.08
Compound (SMILES): C[C@H](CO)Nc1nc(N[C@H]2CC[C@@H](NC(=O)NC3CCCN(C)C3)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: JXNVIIGGRARSFB-LYEVHHDKSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 549.7, ALogP 4.35, HBA 7, HBD 5, PSA 114.44, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3CP(=O)(O)O)cc2)cc1
InChIKey: PODNKRIBIVAYAU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 386.41, ALogP 5.19, HBA 3, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(CCc1ccccc1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: FZUFQYYHFFFJNE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 519.07, ALogP 5.74, HBA 4, HBD 1, PSA 62.54, QED 0.27
Compound (SMILES): O=C(NC1CCCCC1)OCc1cn(-c2ccccc2)nn1
InChIKey: LMLUOIFVFGWMSX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain FAAH preincubated for 10 mins followed by [3H]-anandamide substrate addition after 30 mins by liquid scintillation counting method
Measurement: IC50 = 380.6 nM (pChEMBL 6.420000076293945)
Descriptors: MW 300.36, ALogP 2.83, HBA 5, HBD 1, PSA 69.04, QED 0.94
Compound (SMILES): COc1ccc(-c2cc3cccc(C)c3oc2=O)nn1
InChIKey: BUALHDCNMDZXGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 268.27, ALogP 2.57, HBA 5, HBD 0, PSA 65.22, QED 0.67
Compound (SMILES): COc1ccc(-n2cc(Cn3nc(-c4ccccc4)c4c3CCN(C(=O)Nc3ccccc3)C4)nn2)cc1
InChIKey: BZTYPMALAUYTBK-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 505.58, ALogP 4.78, HBA 7, HBD 1, PSA 90.1, QED 0.36
Compound (SMILES): CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)NC(CO)C(=O)NCc1ccccc1
InChIKey: OKTSCCPYWPWHIG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-leucine-p-nitroanilide as substrate preincubated for 30 mins followed by substrate addition by UV-visible spectrophotometric method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 484.6, ALogP 0.24, HBA 6, HBD 6, PSA 153.78, QED 0.24
Compound (SMILES): CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: YFXWYJJSRUABMD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 587.72, ALogP 5.67, HBA 9, HBD 1, PSA 124.13, QED 0.37
Compound (SMILES): NC(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@@H]2Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: LOYJPVAATYVKGJ-NRFANRHFSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.79, ALogP 4.95, HBA 3, HBD 2, PSA 92.5, QED 0.52
Compound (SMILES): Clc1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1
InChIKey: ITMCFKRWPAWFGB-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 289.77, ALogP 2.55, HBA 4, HBD 0, PSA 30.29, QED 0.75
Compound (SMILES): CCc1cnc(N2CCC(c3nc(COc4ccc(/C=C5\SC(=O)NC5=O)cc4F)cs3)CC2)nc1
InChIKey: OIHLKSMZSFFWLC-FBHDLOMBSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 525.63, ALogP 4.92, HBA 9, HBD 1, PSA 97.31, QED 0.43
Compound (SMILES): Fc1ccccc1C1=NCC(=S)Nc2ccccc21
InChIKey: ICLUTYQZGYAMAB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.33, ALogP 3.42, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): Cc1cccc(Oc2ccc(C(=O)N3CCOC3=O)cc2)c1
InChIKey: ZEEHRKHRSLZPGD-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 297.31, ALogP 3.38, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): CSc1cccc(CCCCCC(=O)N2CCOC2=O)c1
InChIKey: SCWRALTTWZRGOX-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 307.42, ALogP 3.49, HBA 4, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccccc5)cnc4cn3)cc2)CC1
InChIKey: YXKOPGVYGQVAPR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 397.48, ALogP 3.45, HBA 5, HBD 0, PSA 53.74, QED 0.53
Compound (SMILES): Cc1ccccc1SC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: NRRJPKKZCDTERX-NWDGAFQWSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 329.43, ALogP 2.43, HBA 7, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O[C@@H]3O[C@H](CO[SH+]([O-])(O)O)[C@@H](O[SH+]([O-])(O)O)[C@H](OC(=O)CCC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: SZPMLJGGROSWIF-JXKLQUETSA-N
Target: Midkine (SINGLE PROTEIN), Homo sapiens
UniProt: P21741
Assay: Inhibition of fluorescein labelled heparin-like hexasaccharide probe binding to recombinant human midkine after 5 mins by fluorescence polarization assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1508.14
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccc(F)cc2)c(-c2ccccc2)c1Br
InChIKey: PIQOYHIXPCHSAL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 548.33, ALogP 6.31, HBA 4, HBD 1, PSA 56.15, QED 0.28
Compound (SMILES): COC(=O)c1ccc(CC(O)c2ccc(-c3ccncc3)cc2)c([N+](=O)[O-])c1
InChIKey: WLCIPALIXRJKAX-UHFFFAOYSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 378.38, ALogP 3.72, HBA 6, HBD 1, PSA 102.56, QED 0.4
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2cccc(Cn3cnc4ccccc43)c2)n1
InChIKey: HQVUAGCBAZOMFE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.47, ALogP 5.43, HBA 6, HBD 1, PSA 64.86, QED 0.39
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3cccnc3)c12
InChIKey: VLUBTOWPSSUPGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.4, ALogP 3.4, HBA 6, HBD 2, PSA 85.95, QED 0.65
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3ccccc3)CC1)C2
InChIKey: XMJQXVBVBFLUHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 376.5, ALogP 2.4, HBA 4, HBD 1, PSA 38.82, QED 0.89
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccccn1
InChIKey: UBHBBJTWGBRHBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 393.32, ALogP 3.33, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CC(C)(O)CNC(=O)CC1CSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: DUBUCROMSYFQOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): Cc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1F
InChIKey: MIZCYKZURSGLQL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 457.37, ALogP 5.82, HBA 3, HBD 1, PSA 51.46, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)N(C1CC1)CNS2(=O)=O
InChIKey: BUBPQDIZCAGYTL-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2Q flop isoform (unknown origin) expressed in HEK293 cells assessed as increase in L-glutamate induced calcium flux after 1 hr by fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 238.31, ALogP 1.21, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1C
InChIKey: WHDYUSOWFWKVTD-UWJYYQICSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 446.04, ALogP 3.28, HBA 6, HBD 2, PSA 77.31, QED 0.71
Compound (SMILES): Cc1ccccc1-c1cc(Cl)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1
InChIKey: XNSWQYGMHFQOCF-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 463, ALogP 5.88, HBA 4, HBD 1, PSA 33.09, QED 0.41
Compound (SMILES): COc1ccc(CC(O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC
InChIKey: FKCNDWIBHSUPEZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.45, ALogP 4.17, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): C[C@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
InChIKey: HTPNGOWITIWAHM-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 561.73, ALogP 4.48, HBA 8, HBD 2, PSA 102.93, QED 0.51
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccn2)cc1
InChIKey: KSBVZLSEDCCMFC-UHFFFAOYSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 372.45, ALogP 1.92, HBA 5, HBD 3, PSA 92.35, QED 0.55
Compound (SMILES): CC(C)[C@H]1COC(Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C(c2cc(Cl)cc(Cl)c2)N1
InChIKey: HTIXSNQIUNOXMW-PBPGXSGUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 565.45, ALogP 5.01, HBA 8, HBD 2, PSA 102.44, QED 0.42
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(Br)cn2)s1
InChIKey: OJBOPYJAQQDVEV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalytic domain expressed in Baculovirus infected Sf9 insect cells using FAM-cGMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 453.37, ALogP 4.81, HBA 5, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): C=CCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)c(CC=C)c1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: HENPKZVJQYPDCY-HBZGSTDOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin2-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin2 recruitment after 20 mins by BRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 841.11, ALogP 2.17, HBA 10, HBD 9, PSA 258.31, QED 0.04
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N2CC(=O)N(C)C2)cc1
InChIKey: XDCDHGBIGTWASQ-RRPNLBNLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 554.69, ALogP 5.09, HBA 5, HBD 0, PSA 82.52, QED 0.38
Compound (SMILES): COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-IZLXSDGUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at His6-tagged NK1 receptor (unknown origin) expressed in CHO cells assessed as inhibition of substance-P-induced IP1 accumulation preincubated for 10 mins followed by substance-P addition measured after 30 mins by HTRF-FRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): O=C(NNC(=O)c1ncccc1O)c1ccc(OC(F)(F)F)cc1
InChIKey: IHWSNSLWHGEMAV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.25, ALogP 1.76, HBA 5, HBD 3, PSA 100.55, QED 0.74
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(/C(N)=N\O)cc3)nc2c1
InChIKey: BOWLWLMLSGAYBB-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.33, ALogP 5.3, HBA 6, HBD 3, PSA 122.97, QED 0.15
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccncc2)cc1
InChIKey: GWWMBAHAPBWEGH-HXUWFJFHSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 435.87, ALogP 3.64, HBA 4, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4ccnc(C)c4)nc3C2)c1
InChIKey: WWXURZJVUUIGAA-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.52, ALogP 3.85, HBA 7, HBD 0, PSA 94.39, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YUKODIVVRQEHLF-UBLLTGQXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 866, ALogP -0.69, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3)n2)cn1
InChIKey: XICGUIRKAZQOOM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 372.39, ALogP 2.99, HBA 7, HBD 1, PSA 94.82, QED 0.58