lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1O)O2)CC
InChIKey: ATJZZFGWYRTNFA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells assessed as suppression of T-current amplitude after 10 mins by whole cell patch clamp method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 368.43, ALogP 4.8, HBA 5, HBD 3, PSA 86.99, QED 0.66
Compound (SMILES): CC1CCC2CC(Cc3nc4ccccc4c(N)c32)C1
InChIKey: GBUJNMMIZQUJQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AchE using acetylthiocholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 266.39, ALogP 4.28, HBA 2, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): CCC(CCCCC(=O)NO)Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIKey: HPBVHKMDSJLCCK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 413.4, ALogP 3.3, HBA 6, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): CC(C(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: ADOJILRXBBCWQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 557.49, ALogP 6.24, HBA 6, HBD 0, PSA 67.15, QED 0.26
Compound (SMILES): CC(C)n1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: QRULFZAODSXOSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length human CDK5/p25 expressed in bacteria using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 4.37, HBA 4, HBD 2, PSA 78.33, QED 0.41
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: KJVZAJGSDBZBEC-LQXMKOPKSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1197.59
Compound (SMILES): COc1cc(Nc2nnc(CN(C)C)o2)cc(OC)c1
InChIKey: KXGZQTILKFLAOB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 278.31, ALogP 1.89, HBA 7, HBD 1, PSA 72.65, QED 0.86
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: STSNDGBQWCJPOF-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 521.09, ALogP 5.7, HBA 4, HBD 1, PSA 69.3, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2cccc3onc(O)c23)c1
InChIKey: ZAPDKXUKNQUCIO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrate in presence of NADP+ by fluorimetric analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.23, ALogP 3.19, HBA 6, HBD 2, PSA 101.43, QED 0.56
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)C2CCN(C(C)=O)CC2)s1
InChIKey: BYXUKTMHNCCGGB-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 338.43, ALogP 2.29, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(CC(=O)O)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: NIBSYERGBZKLTQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 461.01, ALogP 6.72, HBA 3, HBD 1, PSA 55.12, QED 0.32
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC(C2)CC1C3
InChIKey: DQGGMPPKUQLGMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus expression system using Biotin-Lyn-Substrate2 after 1 hr by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 310.4, ALogP 2.9, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): CCCCC(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: AEKMTUDQOOBTGC-JTQLQIEISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 30.78 nM (pChEMBL 7.510000228881836)
Descriptors: MW 272.15
Compound (SMILES): CC(C)C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12)C1CC1
InChIKey: YXBCAVCSCJUMRH-HXUWFJFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.91, ALogP 6.4, HBA 4, HBD 2, PSA 49.84, QED 0.48
Compound (SMILES): COc1ccc(-c2nn(Cc3nc4cccc(F)c4c(=O)n3-c3c(C)cccc3C)c3ncnc(N)c23)cc1OC
InChIKey: LDLLLHCVQNQXKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 551.58, ALogP 4.6, HBA 10, HBD 1, PSA 122.97, QED 0.32
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cnn(CCOC)c3)c3c(N)ncnc32)C1
InChIKey: ROLZEICGFPFTCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 396.46, ALogP 1.27, HBA 9, HBD 1, PSA 116.98, QED 0.62
Compound (SMILES): C[C@H](Cc1ccc(OCc2ccc(Cl)cc2)cc1)N(C)CC(=O)O
InChIKey: NEVTVFZDDMXSEZ-CQSZACIVSA-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-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.84, ALogP 3.87, HBA 3, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): Nc1onc2nc(-c3ccccc3)cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: MOJBQCRWQSOQNS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 421.46, ALogP 5.78, HBA 5, HBD 3, PSA 106.07, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CC1)B(O)O
InChIKey: FZCFCEAUYTUWPD-HOTGVXAUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 8.86 nM (pChEMBL 8.050000190734863)
Descriptors: MW 346.24
Compound (SMILES): COc1ccc(/C=C/C(=O)N2C[C@@H](NC(=O)c3ccc4no[n+]([O-])c4c3)C[C@H]2C(=O)NO)cc1OC
InChIKey: NTWDIGYKYNMIHM-RYGKFZFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Phe107 to Pro449 residues) expressed in Escherichia coli preincubated for 45 mins followed by Mea-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 substrate addition by fluorescence assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 497.46, ALogP 0.4, HBA 9, HBD 3, PSA 170.17, QED 0.18
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCOCCOCCOCCNC(=O)COc2cncc(C#Cc3csc(C)n3)c2)nn1
InChIKey: SIMRHOCKDXANLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from recombinant human dopamine D2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 841, ALogP 4, HBA 16, HBD 1, PSA 156.68, QED 0.07
Compound (SMILES): CCc1sc(-c2ccc(Cl)cc2)nc1OCCCN1CCCC1
InChIKey: DOTCTZFHZDIINY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 350.92, ALogP 4.89, HBA 4, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): Cc1nn(C2CCCC2)c2ccc(Nc3n[nH]c4cccnc34)cc12
InChIKey: POOJYZDZOTYNOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 332.41, ALogP 4.47, HBA 5, HBD 2, PSA 71.42, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1
InChIKey: ZIHQVIISEZJDMQ-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 0.5117 nM (pChEMBL 9.289999961853027)
Descriptors: MW 444.54, ALogP 4.38, HBA 4, HBD 5, PSA 98.41, QED 0.23
Compound (SMILES): Cn1cc(-c2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CC(N)=O)c3F)c2)cn1
InChIKey: ADFPOQIHRRJDPF-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Displacement of Cy5 from recombinant human biotin labeled factor D expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 473.5, ALogP 4.13, HBA 5, HBD 2, PSA 107.44, QED 0.38
Compound (SMILES): Cc1cc(S[C@H](Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIKey: NDMVMGJRCVLXQH-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 522.59, ALogP 8.22, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): C[Si](C)(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: ZEDQIAMGWGTPEW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 307.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: OPQNAYQXOPPIQF-MIYYYOSJSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Antagonist activity at FLAG-tagged human TLR2/TLR1 expressed in HEK293 cells co-expressing pGL3-Elam.luc assessed as inhibition of Pam3CSK4-stimulated NF-kappaB activation preincubated for 1 hr followed by Pam3CSK4 stimulation for 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 1267.47
Compound (SMILES): COc1ccc(C2=C(c3cc(OC)cc(OC)c3)c3cc(C)ccc3C2=O)cc1
InChIKey: XMDGURJJJGJSJP-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.45, ALogP 5.18, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCCCCCC(=O)NO)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: OUPCVYHSLZBNIZ-LHEWISCISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 717.82, ALogP 4.3, HBA 11, HBD 3, PSA 180.6, QED 0.08
Compound (SMILES): O=C(c1ccc2[nH]c(-c3ccncc3)nc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: KRIOYEVARYVVDF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2649 nM (pChEMBL 5.579999923706055)
Descriptors: MW 519.53, ALogP 5.3, HBA 4, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): Cc1cnn(CCCCC[S@+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1C
InChIKey: HNHRKQPELSOPME-HKBQPEDESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.59, ALogP 5.54, HBA 4, HBD 1, PSA 69.56, QED 0.28
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2sc3c(c2C(=O)NC2CC2)CCC(C)C3)CC1
InChIKey: OAIQWJVXBJTNAL-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 403.55, ALogP 2.96, HBA 4, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): Cc1nc(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)[nH]1
InChIKey: LXKNMILYYJXXKE-PXDATVDWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 487.65, ALogP 4.96, HBA 5, HBD 3, PSA 94.14, QED 0.39
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2noc3ccccc23)CC1
InChIKey: GIRPCUVFPZFQTK-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.62, ALogP 3.74, HBA 7, HBD 0, PSA 82.78, QED 0.41
Compound (SMILES): Oc1noc2cccc(Nc3cccc(S(F)(F)(F)(F)F)c3)c12
InChIKey: IQCZEHXSVULKON-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrate in presence of NADP+ by fluorimetric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 352.28, ALogP 5.93, HBA 4, HBD 2, PSA 58.29, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: RKICLXOELLJORP-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.39, ALogP 3.05, HBA 3, HBD 1, PSA 44.81, QED 0.95
Compound (SMILES): COc1cc(O)c(C(N)=O)c2oc(C(=O)Nc3ccc(C)c(C(F)(F)F)c3)c(C)c12
InChIKey: UDFVGMIQOAJRHP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) using S3 as substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.36, ALogP 4.13, HBA 5, HBD 3, PSA 114.79, QED 0.58
Compound (SMILES): O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccc2ccccc2c1
InChIKey: FCEWOKXURLAQOE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 374.49, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(SCc3n[nH]c(-c4ccc(Cl)cc4)n3)cc2)c1
InChIKey: RLGQZWUPPZZNIH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type recombinant human RET using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 495.99, ALogP 6.08, HBA 6, HBD 3, PSA 101.16, QED 0.26
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]cc(C)c23)cccc1-n1cnc2ccccc2c1=O
InChIKey: JQPVRDYTZPWYRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 408.46, ALogP 4.25, HBA 4, HBD 2, PSA 93.77, QED 0.47
Compound (SMILES): NC(=O)c1cccc2c(NCc3cccc(F)c3)nnnc12
InChIKey: ASHDZMKIPAXEKX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.29, ALogP 1.87, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cc(C(=O)O)ccc2o1
InChIKey: DKAIDYQKYQLRFP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.62, ALogP 7.06, HBA 5, HBD 2, PSA 92.43, QED 0.23
Compound (SMILES): COc1ncc(-c2cc(OC3CN(C(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: MVMFFXGPAGPVCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes-derived B cells assessed as reduction in anti-IgM antibody-stimulated B cell proliferation after 2 days alamar blue assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.58, ALogP 1.43, HBA 10, HBD 1, PSA 137.77, QED 0.49
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIKey: JRFCJBAMIBGKTB-WYCPQIHASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 487.6, ALogP 2.25, HBA 6, HBD 2, PSA 114.04, QED 0.35
Compound (SMILES): CC(=O)N(Cc1ccco1)c1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12
InChIKey: QXIUAGMTFWTFLK-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.84, ALogP 5.31, HBA 5, HBD 1, PSA 71.26, QED 0.48
Compound (SMILES): Cc1ccc2nc(SCCCCCC(=O)Nc3c(C(C)C)cccc3C(C)C)oc2c1
InChIKey: KWZSJCJDXKWSLT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.64, ALogP 7.67, HBA 4, HBD 1, PSA 55.13, QED 0.26
Compound (SMILES): CC(C)CCOc1ccc(-n2cc(-c3ccncc3)nn2)cc1C#N
InChIKey: LZFIBYQWNYSOEE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 333.4, ALogP 3.63, HBA 6, HBD 0, PSA 76.62, QED 0.69
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCOc3ccccc3)cc1OC2(C)C
InChIKey: GFYUWCJVQFJANJ-RGTMNKAFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 421.54, ALogP 5.82, HBA 5, HBD 1, PSA 60.28, QED 0.28
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: HVHNADUKFDFWLM-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 389.29, ALogP 4.83, HBA 2, HBD 2, PSA 51.37, QED 0.66
Compound (SMILES): COc1cccc(/C=C2\SC(NC3=NN(C(C)=O)C(C)(c4ccccc4)S3)=NC2=O)c1OC
InChIKey: MZIUCRLBWDZMEF-AQTBWJFISA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated EG5 ATPase activity (unknown origin) by pyruvate kinase/lactate dehydrogenase enzyme coupled photometric assay
Measurement: IC50 = 71900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 482.59, ALogP 4, HBA 8, HBD 1, PSA 92.59, QED 0.66
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1)N1CCC(F)(F)C1
InChIKey: LCGMPFCUOFLQLT-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 347.37, ALogP 1.72, HBA 5, HBD 1, PSA 63.05, QED 0.92
Compound (SMILES): COc1ccc(-c2cc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)nn2-c2ccc(C)cc2)cc1
InChIKey: OVWDCMWMLOKICM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 47480 nM (pChEMBL 4.320000171661377)
Descriptors: MW 588.62, ALogP 6.46, HBA 9, HBD 1, PSA 113.02, QED 0.19
Compound (SMILES): Cc1nn(C)c2ccc(Nc3n[nH]c4cccnc34)cc12
InChIKey: OFWYSAPZZFPRPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 278.32, ALogP 2.9, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1
InChIKey: WEGFYDRTTOAMDC-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2.491 nM (pChEMBL 8.600000381469727)
Descriptors: MW 462.53, ALogP 4.52, HBA 4, HBD 5, PSA 98.41, QED 0.22
Compound (SMILES): COc1cc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc(OC)c1
InChIKey: VOJKRIXSIFWCAN-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 506.52, ALogP 2.37, HBA 10, HBD 3, PSA 148.03, QED 0.41
Compound (SMILES): Fc1cccc(C[n+]2ccc(Cn3c4ccccc4c4ccccc43)cc2)c1.[Cl-]
InChIKey: KVPZWECGVFHROW-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.45, ALogP 5.32, HBA 1, HBD 0, PSA 8.81, QED 0.38
Compound (SMILES): Cn1cc(-c2nn(CC3CCN(C(=O)CC#N)CC3)c3ncnc(N)c23)cn1
InChIKey: UMCRCQRCEJRTSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 278.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 379.43, ALogP 0.96, HBA 9, HBD 1, PSA 131.54, QED 0.71
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCSc1nc2ccccc2o1
InChIKey: ASBNOTXARFUODO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.56, ALogP 6.59, HBA 4, HBD 1, PSA 55.13, QED 0.34
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCCSc1nc2ccccc2o1
InChIKey: LRDOHXSZCSCTAS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.72, ALogP 8.93, HBA 4, HBD 1, PSA 55.13, QED 0.18
Compound (SMILES): CCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OCc1cccn1-2
InChIKey: KUTJKNSCJLFSLI-ALCCZGGFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2 expressed in Sf9 insect cells using MAS as substrate after 30 mins by fluorometeric analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 499.56, ALogP 4.36, HBA 6, HBD 2, PSA 100.87, QED 0.45
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: LTLTUJCGZGVBTO-DCIKREJASA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 517.92, ALogP 1.91, HBA 8, HBD 6, PSA 169.54, QED 0.28
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
InChIKey: KESMRFWRGXZDEF-KIHHCIJBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 519.71, ALogP 6.01, HBA 6, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): Cn1cc(-c2nn3c(Cc4ccc(OCCN5CCOCC5)cc4)nnc3s2)cn1
InChIKey: ZNNQUJPBZQCWFV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.52, ALogP 1.89, HBA 10, HBD 0, PSA 82.6, QED 0.45
Compound (SMILES): C[C@H](Cc1ccc(OCc2ccncc2)cc1)N(C)CC(=O)O
InChIKey: FZPSRUMZWBCHDR-CQSZACIVSA-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-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 22044 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.38, ALogP 2.61, HBA 4, HBD 1, PSA 62.66, QED 0.81
Compound (SMILES): COc1ccc(OC)c(-c2csc(N3CCN(C(=O)c4ccco4)CC3)n2)c1
InChIKey: BIQKVAWFGIFLFR-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 399.47, ALogP 3.38, HBA 7, HBD 0, PSA 68.04, QED 0.66
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(NCCO)cccc12)C1CC1
InChIKey: GRVVQFVPRMQJDS-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.9, ALogP 4.78, HBA 6, HBD 4, PSA 82.1, QED 0.42
Compound (SMILES): C=Cc1oc2ccc(Br)cc2c(=O)c1CN(C)/C=C/C(=O)OC
InChIKey: KMUDFIMFLWWCRF-BQYQJAHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.22, ALogP 3.32, HBA 5, HBD 0, PSA 59.75, QED 0.59
Compound (SMILES): CCC1CCC2CC(Cc3nc4ccccc4c(N)c32)C1
InChIKey: ARTMJLWJJHUQJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AchE using acetylthiocholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 280.42, ALogP 4.67, HBA 2, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): COc1ccc(-c2nn(Cc3nc4cccc(F)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)cc1OC
InChIKey: KFESJNODSOOMQN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 537.56, ALogP 4.29, HBA 10, HBD 1, PSA 122.97, QED 0.33
Compound (SMILES): O=C(O)C[C@@H]1COc2cc(OCc3cccc(-c4cccc5c4CCN(C(=O)c4ccccc4)C5)c3)ccc21
InChIKey: KRABGQAJMWLDLY-AREMUKBSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Transactivation of human GPR40 expressed in HEK293 cells after 24 hrs by Elk-Gal4 luciferase reporter assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 519.6, ALogP 6.08, HBA 4, HBD 1, PSA 76.07, QED 0.32
Compound (SMILES): C=CC(=O)N1CCCC(Cn2nc(-c3cnn(CCOC)c3)c3c(N)ncnc32)C1
InChIKey: ZEAVIMCJNXJZPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.48, ALogP 1.34, HBA 9, HBD 1, PSA 116.98, QED 0.58
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N[C@@H](C)C(C)(C)C)c2n1
InChIKey: LFMAIWOVKYCOOZ-INIZCTEOSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 460.59, ALogP 5.12, HBA 9, HBD 2, PSA 102.67, QED 0.39
Compound (SMILES): N#Cc1ccc2c(c1)nc(CCc1ccc(-c3ccc(N)nc3)cc1)n2Cc1ccccc1Cl
InChIKey: SDBPCACWISQKNM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.97, ALogP 6.04, HBA 5, HBD 1, PSA 80.52, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)C1CCCCC1)B(O)O
InChIKey: YAFCAROIMXFQBX-LBPRGKRZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 12.89 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.19
Compound (SMILES): Cn1cnc2ccc(-c3cccc4ncccc34)cc2c1=O
InChIKey: USZSJYNWPKBTPY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 287.32, ALogP 3.15, HBA 4, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)CSCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: CDECBWUMORXGKQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.78, ALogP 7.16, HBA 6, HBD 2, PSA 84.86, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: HIUHVDROHDSKTC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.51, ALogP 3.24, HBA 6, HBD 3, PSA 116.84, QED 0.44
Compound (SMILES): COc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)s1
InChIKey: NLNGAOLZOQFWCT-BJESRGMDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 549.73, ALogP 6.02, HBA 7, HBD 1, PSA 72.28, QED 0.41
Compound (SMILES): CC1CN(Cc2ccc3nccnc3c2)CC1c1nc(O)c2cnn(C3CCCC3)c2n1
InChIKey: SNCRCEGCQVMUBS-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant GST-tagged human PDE9A2 expressed in insect cells using cGMP as substrate after 1 hr by IMAP TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 429.53, ALogP 3.83, HBA 8, HBD 1, PSA 92.85, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cc1
InChIKey: SZVAPKUSDNFSBZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 443.53, ALogP 3.76, HBA 6, HBD 1, PSA 109.88, QED 0.64
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5cccc(F)c5)nn34)ccnc2c1
InChIKey: IARHLAICAZMQBA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 407.43, ALogP 4.13, HBA 8, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(O)c(OC)c1
InChIKey: ZWAVNZJXKSPVEF-LKUDQCMESA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.6, ALogP 6.33, HBA 4, HBD 2, PSA 70.92, QED 0.18
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N/N=C/c1ccc(O)c(OC)c1
InChIKey: AIQNTHUDICZKCW-GKLGADECSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.63, ALogP 6.89, HBA 4, HBD 2, PSA 70.92, QED 0.12
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1cccnc1
InChIKey: WLKWHWYYNAVVEH-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 425.33, ALogP 5.03, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3ccccc3)CC2)c2cc[nH]c2c1
InChIKey: QHSIBMLGDQJSCR-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 3.83, HBA 2, HBD 2, PSA 51.37, QED 0.75
Compound (SMILES): NC(=O)c1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cc1
InChIKey: FOKDJWFFZGBSDO-AQYVVDRMSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Inhibition of human CCR7 expressed in CHO cells assessed as decrease in CCL19-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.55, ALogP 5.06, HBA 5, HBD 2, PSA 102.15, QED 0.49
Compound (SMILES): C[C@@H](C(=O)N(Cc1ccccc1F)C1Cc2ccccc2C1)N1CCc2ccccc2[C@@H]1c1cccc2ccccc12
InChIKey: OEINKGYXWSIVKM-KJICVINHSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human C5aR1 expressed in Sf9 insect cell membranes co-expressing G-alphai2,G-beta1 and G-gamma2 assessed as inhibition of recombinant human C5a-induced [35S]GTPgammaS binding after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 554.71, ALogP 7.51, HBA 2, HBD 0, PSA 23.55, QED 0.22
Compound (SMILES): Cn1cnc2ccc(-c3ccnc4ccccc34)cc2c1=O
InChIKey: UXTRCDROUFYBGX-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 287.32, ALogP 3.15, HBA 4, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): CC(C)(C)c1cccc(C(=O)Nc2ccc(CC(=O)O)cc2)c1
InChIKey: FMZCYUIJAUITIP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 311.38, ALogP 3.86, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCCCCC(=O)NO)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: DXLAFUMFMFMSLO-QNGWXLTQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 30090 nM (pChEMBL 4.519999980926514)
Descriptors: MW 703.79, ALogP 3.91, HBA 11, HBD 3, PSA 180.6, QED 0.08
Compound (SMILES): C#CCOc1ccc(CN2CCN(c3ccccc3OC)CC2)cc1OC
InChIKey: JBPDAINIVIROMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from recombinant human dopamine D2 receptor expressed in HEK293T cell membranes co-expressing mGluR5a (unknown origin) after 1 hr by liquid scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 366.46, ALogP 3.04, HBA 5, HBD 0, PSA 34.17, QED 0.7
Compound (SMILES): O=C(N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: ZXCFLNUTQVADTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 521.33, ALogP 5, HBA 6, HBD 0, PSA 67.15, QED 0.38
Compound (SMILES): O=C(NCBr)c1ccc(Cl)cc1
InChIKey: CUKDWLCWKNRWQD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat MAOA using 5-hydroxytryptamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 40550 nM (pChEMBL 4.389999866485596)
Descriptors: MW 248.51, ALogP 2.42, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): COC(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: LYDCRZHVDSOKRY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.46, ALogP 2.88, HBA 6, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccc(CN(C)C)cc2o1
InChIKey: BMPBCKPDWXNJAA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 481.71, ALogP 7.43, HBA 5, HBD 1, PSA 58.37, QED 0.22
Compound (SMILES): O=C(NCCCBr)c1ccc(Cl)cc1
InChIKey: JLCAABNHGDLUFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat MAOA using 5-hydroxytryptamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 78060 nM (pChEMBL 4.110000133514404)
Descriptors: MW 276.56, ALogP 2.85, HBA 1, HBD 1, PSA 29.1, QED 0.66