lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2oc3ccc(C4=CCCCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: FPHLYGOPZBJDSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 336.35, ALogP 3.58, HBA 5, HBD 2, PSA 106.42, QED 0.69
Compound (SMILES): NC(=O)N(CCC(=O)O)c1ccc(Br)cc1
InChIKey: AALHQDHGTUJUEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.11, ALogP 1.81, HBA 2, HBD 2, PSA 83.63, QED 0.89
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CN1CCNCC1)C2
InChIKey: GQAIXMAVBMHIKL-WOSRLPQWSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of Marburg virus envelope glycoprotein-mediated cell entry in rVSIV-deltaG-MarV-GP pseuotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.41, ALogP 1.65, HBA 4, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): C=CC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc(C(N)=O)c(Nc2ccc(C)nc2)n1
InChIKey: QVYSFZGROFHAOB-HUUCEWRRSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 substrate measured after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 378.44, ALogP 1.6, HBA 6, HBD 2, PSA 104.45, QED 0.77
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: JUQZSESVGXFBBE-UHTZMRCNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human NCI-H292 cells assessed as reduction in conversion of AMP to adenosine incubated for 30 mins by malachite green reagent based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 443.22, ALogP -1.5, HBA 11, HBD 6, PSA 223.37, QED 0.22
Compound (SMILES): COc1cc2c(N3CCN(C4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: XPZUMLBWGRQVBA-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.67, ALogP 3.63, HBA 8, HBD 0, PSA 57.2, QED 0.5
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: KZDFEDZILCEXQB-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: CXRWTDRYOGHWRG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 455.57, ALogP 4.02, HBA 6, HBD 3, PSA 116.84, QED 0.39
Compound (SMILES): NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccn1
InChIKey: NZMXRUATQMDSGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 344.36, ALogP 0.08, HBA 7, HBD 2, PSA 146.85, QED 0.68
Compound (SMILES): O=C(CC1CCCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LXWKSMPPVPCAQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 535.48, ALogP 6.02, HBA 6, HBD 0, PSA 67.15, QED 0.31
Compound (SMILES): CC(Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: XNBWKNWCSWBFRL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate after 15 mins by fluorimetrc method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 403.52, ALogP 2.78, HBA 6, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): Clc1ccccc1C[n+]1cccc(Cn2c3ccccc3c3ccccc32)c1.[Cl-]
InChIKey: ADFVOMNJTHOAEM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.9, ALogP 5.83, HBA 1, HBD 0, PSA 8.81, QED 0.35
Compound (SMILES): O=c1c2c(oc3ccccc13)CCN(Cc1ccccc1)C2
InChIKey: MBCDTAMAJUIOEG-UHFFFAOYSA-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 291.35, ALogP 3.35, HBA 3, HBD 0, PSA 33.45, QED 0.73
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOC2)c1
InChIKey: AVGZVNRRKZUYJJ-CLIADVIRSA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.62, ALogP 4.46, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): COc1ccc(-c2ccccc2/C=C2/Cc3cc(OC)ccc3C2=O)cc1
InChIKey: XRCNYIUXDHNUNU-UYRXBGFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with compounds for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 356.42, ALogP 5.19, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): COCCn1cc(-c2nn(C3CCCN(C#N)C3)c3ncnc(N)c23)cn1
InChIKey: VDUMEKWLVBTUBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 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 = 197.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 367.42, ALogP 1.04, HBA 10, HBD 1, PSA 123.7, QED 0.66
Compound (SMILES): N#CCCCCCn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: PKJLRWOISVLKLH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human CDK2/cyclin A using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.63, ALogP 6.43, HBA 7, HBD 1, PSA 115.05, QED 0.13
Compound (SMILES): COc1ncc(-c2cc(OC[C@@H]3CCCN(C(=O)C4CCN(C(C)=O)CC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: BUQPABJWAJTHTI-LJQANCHMSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 599.71, ALogP 2.29, HBA 10, HBD 1, PSA 148.85, QED 0.41
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)N3CCC(C(C)=O)CC3)ccc21
InChIKey: DZRSNKIGPLOVQE-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: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 363.46, ALogP 4.65, HBA 3, HBD 1, PSA 54.34, QED 0.74
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)c2c1
InChIKey: UBCLCDFGNQRINO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate pretreated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 306.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 531.02, ALogP 6.12, HBA 8, HBD 3, PSA 114.19, QED 0.09
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)N[C@@H](C)C(N)=O)C(C)C
InChIKey: WTTSARPTGKTHMH-YEBJWTNYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1122.47
Compound (SMILES): C=C(C)C(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1C
InChIKey: DRPWODLTOCAOKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain expressed in baculovirus expression system using fluorescence-labelled peptide as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 445.56, ALogP 4.63, HBA 3, HBD 4, PSA 108.21, QED 0.43
Compound (SMILES): CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NC(=O)Cc3ccccc3)cc2)c1
InChIKey: OEUJCONLPXXQSV-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2 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 = 15930 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.59, ALogP 3.08, HBA 5, HBD 4, PSA 99.69, 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)c1cccs1
InChIKey: BWGRDBSNKQABCB-BJESRGMDSA-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 holding potential of -80 mV after 60 secs by patch clamp assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.71, ALogP 6.01, HBA 6, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=C(C=O)C[C@@H]12
InChIKey: BOVXPCGFUIXNNU-WNPREPMYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibition of rat liver microsomal SRD5A2 incubated for 60 mins by thin layer chromatography
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.57, ALogP 5.38, HBA 4, HBD 1, PSA 55.12, QED 0.53
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: WBBLYSFSPAKCDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 531.47, ALogP 4.65, HBA 7, HBD 0, PSA 84.22, QED 0.37
Compound (SMILES): N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)nc1
InChIKey: TXDUSJXSAZBDRF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of human CCR1 expressed in CHO cells assessed as decrease in RANTES-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 418.52, ALogP 3.89, HBA 5, HBD 1, PSA 86.09, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]cc(C)c23)c1C
InChIKey: XJSYGWOSHPTFRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 333.39, ALogP 3.68, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: PJQWXOZUKLOZES-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 580.43, ALogP 6.42, HBA 6, HBD 1, PSA 79.18, QED 0.27
Compound (SMILES): Cc1ccc(C[n+]2cccc(Cn3c4ccccc4c4ccccc43)c2)cc1.[Cl-]
InChIKey: DMEGOQOINPXGNV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 363.48, ALogP 5.49, HBA 1, HBD 0, PSA 8.81, QED 0.37
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CC5(COC5)C4)nc4c3ccn4C)cn2)n1
InChIKey: IUJJCVDBXCQWRS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.52, ALogP 2.87, HBA 7, HBD 1, PSA 86.86, QED 0.51
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: MEBPGJFXXVRICE-OMAOVEBHSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 30 mins by fluorescence method
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 508.62, ALogP 4.13, HBA 6, HBD 2, PSA 110.8, QED 0.29
Compound (SMILES): NC(=S)NNC(=O)c1c2c(n3ccccc13)C(=O)c1ncccc1C2=O
InChIKey: FJYCVXRJPHONTR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 365.37, ALogP 0.59, HBA 6, HBD 3, PSA 118.59, QED 0.33
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)NCCc1c[nH]c2ccccc12)C(C)C
InChIKey: WZULPQILGXKIBC-LMZFJFGWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1194.58
Compound (SMILES): Cc1cc(SC(Cc2cc(F)c(F)c(F)c2)c2ccc(-c3ccccc3)cc2)ccc1OCC(=O)O
InChIKey: ZDJOPZFRKFDMHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.56, ALogP 7.62, HBA 3, HBD 1, PSA 46.53, QED 0.19
Compound (SMILES): CN1CCN(CCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1
InChIKey: XFDDQXJIFPNJKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 476.61, ALogP 3.49, HBA 7, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): Cc1cccc(C)c1-n1c(Cn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)nc2cccc(F)c2c1=O
InChIKey: YDJDZARLAZSYSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using Biotin-S11S12 as substrate after 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 31291 nM (pChEMBL 4.5)
Descriptors: MW 530.57, ALogP 5.06, HBA 8, HBD 2, PSA 120.3, QED 0.33
Compound (SMILES): Oc1noc2cccc(Nc3cccc(C(F)(F)F)c3)c12
InChIKey: CUMISUVGMQPPQZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrate in presence of NADP+ by fluorimetric analysis
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 294.23, ALogP 4.3, HBA 4, HBD 2, PSA 58.29, QED 0.74
Compound (SMILES): COC(=O)c1ccc(N2CC3(CCN(C(=O)c4cc(C)c5[nH]ncc5c4)CC3)CC2=O)cc1
InChIKey: OLKFBJUEBSFXGA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of C-terminal His-tagged full length human ACC2 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 = 1882 nM (pChEMBL 5.71999979019165)
Descriptors: MW 446.51, ALogP 3.32, HBA 5, HBD 1, PSA 95.6, QED 0.62
Compound (SMILES): Nc1onc2nc(-c3ccccc3)cc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIKey: DMEJUOSQIGUPQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.45, ALogP 5.92, HBA 5, HBD 3, PSA 106.07, QED 0.32
Compound (SMILES): O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIKey: OKUPZBPYLVKVSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 475.62, ALogP 5.03, HBA 6, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIKey: ZFXFSISPVAOURN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5aR1 in human HL60 cells assessed as inhibition of recombinant human C5a-induced oxidative burst after 30 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.67, ALogP 7.68, HBA 7, HBD 0, PSA 57.98, QED 0.17
Compound (SMILES): N#Cc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1
InChIKey: MMOPUWHYSSYPDF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 327.3, ALogP 1.23, HBA 9, HBD 1, PSA 130.1, QED 0.65
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: VQOWLYUIIHGMNV-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat 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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 475.39, ALogP 6.19, HBA 3, HBD 1, PSA 54.88, QED 0.36
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XPLJHFADXYVMHJ-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 508.62, ALogP 4.94, HBA 6, HBD 0, PSA 79.54, QED 0.37
Compound (SMILES): O=C(N[C@H](c1ncccc1C(F)(F)F)C1CCCCC1)c1ccc2cccnc2c1
InChIKey: DOEXTLXGOPNKQP-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human 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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.44, ALogP 5.7, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(N)=O
InChIKey: HIQLTFVNXFEDJV-GMIRWQTLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1182.59
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1cnccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: QXLKDFUWYLQSBA-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human 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 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 475.39, ALogP 6.19, HBA 3, HBD 1, PSA 54.88, QED 0.36
Compound (SMILES): NC(=O)c1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cn1
InChIKey: ZHRLWDAVZIRIHH-KESTWPANSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of human CCR1 expressed in CHO cells assessed as decrease in RANTES-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 504.53, ALogP 4.46, HBA 6, HBD 2, PSA 115.04, QED 0.51
Compound (SMILES): Cc1cn(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: CJMISCRXEFTMEV-PXDATVDWSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.65, ALogP 4.66, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): O=C(N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1)c1ccc2no[n+]([O-])c2c1
InChIKey: BEESELNNLKKWAG-AOMKIAJQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) preincubated for 45 mins followed by Mea-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 substrate addition by fluorescence assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 539.53, ALogP 1.32, HBA 9, HBD 3, PSA 178.01, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1)c1ccccc1
InChIKey: OSUVGJBUNJTORF-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2 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 = 353.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 465.58, ALogP 3.54, HBA 5, HBD 4, PSA 103.45, QED 0.25
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: HTPWVUBRJKORSV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKK(Ac) as substrate
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 455.51, ALogP 3.43, HBA 6, HBD 5, PSA 139.2, QED 0.23
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccc2ccccc2c1
InChIKey: WEYYPWUCKMNCQB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as reduction in [3H]-DA uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.57, HBA 5, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): Cc1coc2ncnc(N(C)c3ccc(N(C)C)cc3)c12
InChIKey: DOCOOOTYBYUKKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 activation in human U251 cells pretreated for 60 mins followed by VEGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 282.35, ALogP 3.37, HBA 5, HBD 0, PSA 45.4, QED 0.74
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cnn(CCOC)c3)c3c(N)ncnc32)C1
InChIKey: NVLPBDLHCCVMFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) 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 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 382.43, ALogP 0.88, HBA 9, HBD 1, PSA 116.98, QED 0.63
Compound (SMILES): O=C(NC1CCCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: ZUIOZEOOPNNWMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 536.47, ALogP 5.56, HBA 6, HBD 1, PSA 79.18, QED 0.37
Compound (SMILES): COc1ncc(-c2cc(OC[C@H]3CCCN(C(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: MMPSXESSQHIDFX-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 558.66, ALogP 2.45, HBA 10, HBD 1, PSA 137.77, QED 0.44
Compound (SMILES): O=S(=O)(CC1CCOCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: CQKLRJJXLQFUGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 587.53, ALogP 4.67, HBA 8, HBD 0, PSA 93.45, QED 0.32
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: CWCYGDHBLLGUKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 517.44, ALogP 4.26, HBA 7, HBD 0, PSA 84.22, QED 0.39
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N\OCCCc3ccccc3)cc1OC2(C)C
InChIKey: DDDWBLNFJLSGSY-IOPZTJAQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain Cb1 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.57, ALogP 6.38, HBA 4, HBD 1, PSA 51.05, QED 0.26
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)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C
InChIKey: PAQAQOCZNBOJSG-FSLKYBNLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1188.54
Compound (SMILES): O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: XLMFBNMLEHYJGT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.57, ALogP 3.06, HBA 7, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: NORUGDRALOUTSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 544.45, ALogP 6.14, HBA 6, HBD 1, PSA 79.18, QED 0.29
Compound (SMILES): C[C@H](Cc1ccc(OCc2cccnc2)cc1)N(C)CC(=O)O
InChIKey: SJPOYBSZDVZWRP-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using tyramine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.38, ALogP 2.61, HBA 4, HBD 1, PSA 62.66, QED 0.81
Compound (SMILES): CN(C)CCNC(=O)c1c2c(n3ccccc13)C(=O)c1cccnc1C2=O
InChIKey: LUEJXSYGNUDXNK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-Tryptophan as substrate after 75 mins by UV absorption method
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.39, ALogP 1.4, HBA 6, HBD 1, PSA 83.78, QED 0.59
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2ccc(F)cc2)n(-c2ccccc2)n1
InChIKey: AYQUHXGKRPAEEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 562.55, ALogP 6.28, HBA 8, HBD 1, PSA 103.79, QED 0.22
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: XHCPBAACWOBIQV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human CDK2/cyclin A using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 4.89, HBA 6, HBD 1, PSA 91.26, QED 0.25
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2Cl)c2ccc(-c3ccccc3)cc2)ccc1OCC(=O)O
InChIKey: IRNMCTGQDLFIHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.03, ALogP 7.99, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): Cc1cc(N2CC3(CCN(C(=O)c4cc(C)c5[nH]ncc5c4)CC3)CC2=O)ccc1C#N
InChIKey: QNZWIXSOJXWZLN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of C-terminal His-tagged full length human ACC2 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 = 3772 nM (pChEMBL 5.420000076293945)
Descriptors: MW 427.51, ALogP 3.71, HBA 4, HBD 1, PSA 93.09, QED 0.67
Compound (SMILES): CN(C)CC(=O)N1CCC(n2nc(-c3cnn(C)c3)c3c(N)ncnc32)CC1
InChIKey: IECFARHLSOGYFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.46, ALogP 0.53, HBA 9, HBD 1, PSA 110.99, QED 0.7
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCCCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: UMUJLLXUJDETSQ-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 534.75, ALogP 5.6, HBA 6, HBD 0, PSA 56.75, QED 0.32
Compound (SMILES): Cc1ccc([C@H](NC(=O)c2ccc3cccnc3c2)c2ncccc2C(F)(F)F)cc1
InChIKey: JROKQADOWNXEPY-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human 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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 421.42, ALogP 5.48, HBA 3, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: STSNDGBQWCJPOF-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 521.09, ALogP 5.7, HBA 4, HBD 1, PSA 69.3, QED 0.35
Compound (SMILES): Cn1cc(-c2nn(C3CCN(C(=O)CC#N)CC3)c3ncnc(N)c23)cn1
InChIKey: IHKFCKXEEOLJAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 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 = 281.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 365.4, ALogP 0.89, HBA 9, HBD 1, PSA 131.54, QED 0.73
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C
InChIKey: BQCMHLUBBYCYFL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 188.23, ALogP 2.05, HBA 2, HBD 0, PSA 32.67, QED 0.66
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(C)(C)C3)c2n1
InChIKey: NBCVGOXDQJIDNF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells after 2 hrs by MSD assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 444.54, ALogP 4.12, HBA 9, HBD 1, PSA 93.88, QED 0.47
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)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: MOGAAGJAMMGUAD-GMIRWQTLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1150.53
Compound (SMILES): C[C@H](Cc1ccc(OCc2cccc(C#N)c2)cc1)N(C)CC(=O)O
InChIKey: HYNCYJHRJIXTKE-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using tyramine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.41, ALogP 3.08, HBA 4, HBD 1, PSA 73.56, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cc(-c4ccccc4)nc4noc(N)c34)cc2)cc1
InChIKey: SOICIUYXTURPCP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.49, ALogP 6.09, HBA 5, HBD 3, PSA 106.07, QED 0.32
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIKey: SMEPVPADKVWYEB-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 1.28, HBA 7, HBD 3, PSA 129.89, QED 0.53
Compound (SMILES): COCCn1cc(-c2nn(C3CCN(C(=O)CC#N)CC3)c3ncnc(N)c23)cn1
InChIKey: QBTQKQQPMSJGFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 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 = 367.2 nM (pChEMBL 6.429999828338623)
Descriptors: MW 409.45, ALogP 1, HBA 10, HBD 1, PSA 140.77, QED 0.64
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: SISMBOAQIRZVBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 390.4, ALogP 1.9, HBA 7, HBD 1, PSA 117.17, QED 0.67
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NCc4ccc(C(=O)NO)cc4)ccc32)c(O)cc1O
InChIKey: RAMORKGXDZDOTD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate
Measurement: IC50 = 74400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 461.52, ALogP 4.16, HBA 6, HBD 5, PSA 122.13, QED 0.28
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCCCC(=O)NO)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: ATTQICGHSWYSLG-BHVANESWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 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 = 18830 nM (pChEMBL 4.71999979019165)
Descriptors: MW 689.77, ALogP 3.52, HBA 11, HBD 3, PSA 180.6, QED 0.09
Compound (SMILES): O=C(c1ccc2[nH]c(-c3ccccc3)nc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: FFRYXCMTUOLNGE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of C-terminal His-tagged full length human ACC2 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 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.54, ALogP 5.91, HBA 3, HBD 1, PSA 69.3, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)CO)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: RKZWIZBLUWIFIU-CLPMPKECSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 425.57, ALogP 3.3, HBA 5, HBD 1, PSA 51.16, QED 0.78
Compound (SMILES): O=C(O)CC(CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnc2)c1
InChIKey: NTOCWOHJTCYCPV-PPUHSXQSSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta6 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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 459.59, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2cccc(Cl)c2)n(-c2ccccc2)n1
InChIKey: SHRJIXBIBZHONM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 579.01, ALogP 6.79, HBA 8, HBD 1, PSA 103.79, QED 0.2
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1
InChIKey: KLMXOIOZHMEERQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as reduction in [3H]-DA uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.39, ALogP 5.09, HBA 3, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncnc3occ(C)c23)cc1
InChIKey: CJKIPQGVCWHDDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 activation in human U251 cells pretreated for 60 mins followed by VEGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 255.28, ALogP 3.28, HBA 5, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): NC(=O)c1cccc2c(NCc3cccnc3)nnnc12
InChIKey: CEIWLEJLEKGAEW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: AKT/PKB Kinase Assay: In order to measure AKT inhibition in the Caliper Life Sciences LC3000, a TTP Mosquito liquid handling instrument was used to place 125 nl of the appropriate concentration of inhibitor in 100% DMSO (for a dose response curve calculation) into each well of a 384-well plate. To this reaction, the following components were added to a final volume of 12.5 μl:    0.1 ng/μl His-AKT (Full Length) (Invitrogen, Part # P2999, Lot #641228C);    160 μM ATP (Fluka, 02055);    1 mM DTT (Sigma, D0632);    1 mM MgCl2 (Sigma, M1028);    1 μM substrate peptide (sequence FITC-AHA-GRPRTSSFAEG-NH2), synthesized by    Tufts Peptide Synthesis service;    100 mM HEPES pH 7.5 (Calbiochem, 391338); and    0.015% Brij-35 (Sigma, B4184).The reaction was incubated for 90 min at 25° C., and then stopped by the addition of 70 μl of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij-35, 10 mM EDTA (Sigma, E7889)). The plate was read on a Caliper LC 3000 in an Off-Chip mobility shift assay format, using the following parameters for a 12-sipper chip: screening pressure −2.3 psi, upstream voltage −500, and downstream voltage −3000. These conditions cause unphosphorylated substrate and phosphorylated product peptide to resolve as separate peaks allowing direct measurement of percentage of conversion of substrate to product. The percent conversion was plotted against concentration of inhibitor to produce a sigmoidal dose response curve, from which an IC50 was calculated.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.29, ALogP 1.13, HBA 6, HBD 2, PSA 106.68, QED 0.74