lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: NFJSKQWDCJPNLY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 213.24, ALogP 2.58, HBA 2, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): Clc1cc(Cl)c2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: MXPSMPNXHOOLCO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 331.16, ALogP 5.46, HBA 4, HBD 0, PSA 52.06, QED 0.49
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(N)=O)n2)n1)C1CC1
InChIKey: ANCUHZOTRVEMID-GHMZBOCLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 367.46, ALogP 2.45, HBA 7, HBD 3, PSA 118.71, QED 0.66
Compound (SMILES): CN1CC[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2C1=O
InChIKey: BFIVAXSNSWASSH-JQWIXIFHSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.39, ALogP 0.51, HBA 5, HBD 0, PSA 76.15, QED 0.79
Compound (SMILES): C[C+]1CN(C(=O)c2cc3cc(Br)ncc3n2C)Cc2ccc(CN(C)C)cc21
InChIKey: VUJUYQRATLTOLG-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 440.37, ALogP 4, HBA 4, HBD 0, PSA 41.37, QED 0.46
Compound (SMILES): CN1CCN(CCC(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1
InChIKey: JNCXXOIOLIJJGR-HDMKZQKVSA-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 308.47, ALogP 2.38, HBA 4, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): C[C@@H](Nc1nc(NCc2ccccn2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: YMKOTGDUPIYQMS-GFCCVEGCSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 415.42, ALogP 4.17, HBA 7, HBD 2, PSA 88.51, QED 0.6
Compound (SMILES): Cc1csc(NC(=O)c2ccc(CNc3ccccc3C(=O)O)cc2)n1
InChIKey: FQXAGAGVHFSQNC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 367.43, ALogP 4.01, HBA 5, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): COCCOC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: QLQSYHKNFMQCAE-PYHYPNISSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells assessed as reduction in 11-deoxycortisol level preincubated for 60 mins followed by 17alpha-OH-progesterone substrate addition and measured after 45 mins by LC-MS method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 571.07, ALogP 3.93, HBA 9, HBD 0, PSA 87.52, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(-c3ccc([N+](=O)[O-])cc3)[se]2)cc1
InChIKey: QKNVOKBWWPYBCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 245.1 nM (pChEMBL 6.610000133514404)
Descriptors: MW 408.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=S)NCCC(=O)O)C(=O)Nc1cccc(O)c1
InChIKey: WJXQOQJFJMKGJJ-INIZCTEOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) assessed as reduction in enzyme-catalyzed desuccinylation reaction
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 468.58, ALogP 2.33, HBA 6, HBD 6, PSA 149.02, QED 0.21
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(CCc2ccccn2)CC1
InChIKey: WXLDOKORPWZOQT-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.46, ALogP 2.84, HBA 5, HBD 0, PSA 68.73, QED 0.8
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2cn1
InChIKey: QBASQQPCRIUBHP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 307.71, ALogP 3.95, HBA 5, HBD 2, PSA 73.31, QED 0.77
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: HJZHCEWWWJORGI-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 309.35, ALogP 0.06, HBA 5, HBD 2, PSA 101.03, QED 0.84
Compound (SMILES): O=C(CCc1nnc(-c2ccc(Br)cc2F)o1)Nc1ccc2c(c1)c1ccccc1n2CCF
InChIKey: IYNDUWAKVAIZKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from beta-galactosidase reporter fused human CB2 receptor expressed in CHOK1 cell membranes after 1 hr by scintillation spectrometric analysis
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 525.35, ALogP 6.29, HBA 5, HBD 1, PSA 72.95, QED 0.27
Compound (SMILES): Nc1nc2oc3ccc(C4CCC(F)(F)CC4)cc3c(=O)c2cc1C(=O)O
InChIKey: YBTHXDAXRWKGKS-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 374.34, ALogP 3.91, HBA 5, HBD 2, PSA 106.42, QED 0.66
Compound (SMILES): Cc1ccc(C2NC(=O)C(O)=C2C(=O)c2cccs2)cc1
InChIKey: ANIUPVPHYYIJMO-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 299.35, ALogP 2.92, HBA 4, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NN=C3CCCCC3)ccc2c1
InChIKey: SALISVVUWBLVQU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 324.42, ALogP 4.39, HBA 3, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): N#Cc1ccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c1
InChIKey: CHTNOCITXNZMGD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 301.71, ALogP 4.42, HBA 4, HBD 2, PSA 74.98, QED 0.73
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3ccccc3)ccc21
InChIKey: HDODSTJVQWRICU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 429.56, ALogP 5.33, HBA 3, HBD 1, PSA 54.34, QED 0.61
Compound (SMILES): Nc1nc2cc(-c3cccs3)ccc2c2[nH]c(CN3CCCC3=O)nc12
InChIKey: KRIXKRZTVXIJMD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at human NLRP3
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.45, ALogP 3.54, HBA 5, HBD 2, PSA 87.9, QED 0.58
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)[C@H]1c1ccccc1
InChIKey: ZGFBUKOYPQJPPA-HPQIJTKRSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.64, ALogP 6.53, HBA 4, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1Cc1ccc(F)cc1
InChIKey: GTUNOJHXNOSKRC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [3H]dofetilide binding displacement assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.55, ALogP 5.61, HBA 3, HBD 0, PSA 17.4, QED 0.53
Compound (SMILES): Cn1nnnc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: QYOBAJOIWUZLDK-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 2767 nM (pChEMBL 5.559999942779541)
Descriptors: MW 405.44, ALogP -0.9, HBA 10, HBD 1, PSA 133.77, QED 0.58
Compound (SMILES): FC1(F)CC[C@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3ccnc(C(F)(F)F)n3)n2)C1
InChIKey: AZYHZXGJDLEMHT-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.36, ALogP 5.1, HBA 8, HBD 2, PSA 101.4, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(Cn2[se]c3ccccc3c2=O)cc1
InChIKey: AYEYSBUZHTYKGT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 347.23
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: CZGKNDHIUAGCOG-OBGWFSINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 351.45, ALogP 4.07, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): COc1ccccc1C1(N2CCN(c3cccnc3)CC2)C(=O)N(S(=O)(=O)c2cccc3cccnc23)c2ccc(Cl)cc21
InChIKey: QMPCHPWCWSQZTB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 626.14, ALogP 5.09, HBA 8, HBD 0, PSA 95.94, QED 0.26
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)N2CCOCC2)CC12CC2
InChIKey: QOUNQBWBLJJNBW-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 392.49, ALogP 0.44, HBA 6, HBD 1, PSA 94.66, QED 0.81
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2cccc(Cl)c2Cl)CC12CC2
InChIKey: VVJCMTUCIUSSNV-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 431.33, ALogP 4.4, HBA 4, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCC(=O)NCCOCCOCCNC(C)=O)cc23)cc1
InChIKey: GHBKCNNJAWKRNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 610.71, ALogP 1.88, HBA 10, HBD 2, PSA 129.59, QED 0.16
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cccc4sccc34)CC1)[C@H]1C=C[C@@H]2C1
InChIKey: KVJXXDNXTCGJKY-BRNYJPRKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 435.59, ALogP 3.61, HBA 5, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\C=C\c3ccco3)C(=O)NC2=S)cc1Cl
InChIKey: AYNCXNUUERDREH-UTGYAATFSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using human histone as substrate measured after 60 mins in presence of [3H]-acetyl-CoA by microbeta counting method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 372.83, ALogP 3.63, HBA 4, HBD 1, PSA 62.55, QED 0.51
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)N[C@H]1CC[C@H](C)CC1
InChIKey: CKRDDHHMDANXMF-QAQDUYKDSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 (unknown origin) expressed in human 1321N1 cells assessed as induction of calcium stimulation by fluo-4 dye based assay
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.52, ALogP 5.87, HBA 3, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): CCOc1cc(CN2CC[C@H]3C(Nc4nc5ccc(C(=O)O)cc5o4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIKey: VOZUDWOEAFDHSE-JNOFKKGSSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of (3-125I-Tyr11)-SRIF-28 from human SSTR5 expressed in CHO-K1 cell membranes by filtration binding assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 559.64, ALogP 6.59, HBA 7, HBD 2, PSA 97.06, QED 0.22
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1csc(Nc2ccccn2)n1
InChIKey: UWXRNMDYMPGQNI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 634.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 504.7, ALogP 4.16, HBA 7, HBD 1, PSA 64.6, QED 0.47
Compound (SMILES): CC(C)(O)CNc1nc(Nc2cc(F)cc(F)c2)nc(-c2nccc(C(F)(F)F)n2)n1
InChIKey: MDLNQVWWUAJKJT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 441.36, ALogP 3.55, HBA 8, HBD 3, PSA 108.74, QED 0.5
Compound (SMILES): COc1cccc(OCc2cnccn2)c1-c1ccc2c(c1)CCNCC2
InChIKey: QHZAYRPEVPAPOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.45, ALogP 3.42, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)ccc21
InChIKey: SFLWYQPLGNDUMB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.5, ALogP 2.78, HBA 6, HBD 1, PSA 92.99, QED 0.49
Compound (SMILES): O=Cc1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c2n1
InChIKey: RJUAKORAVOTBIE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of TEL-fused FGFR4 cytoplasmic/juxta membrane domain (unknown origin) expressed in mouse Ba/F3 cells assessed as reduction in FGFR4 autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 345.28, ALogP 3.71, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): c1cc(-c2ncnc3c2cnn3CCN2CCCCC2)ccn1
InChIKey: AHRCMMMIYJQRRA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 1717 nM (pChEMBL 5.760000228881836)
Descriptors: MW 308.39, ALogP 2.37, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)cc1
InChIKey: LBVSFXWTYLZFQI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 243.24, ALogP 3.29, HBA 4, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn(-c6ccc(F)cc6)nn5)CC4)cccc3[nH]2)cc1
InChIKey: YKNQXKLDNLPHCA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 509.63, ALogP 5.57, HBA 6, HBD 1, PSA 65.87, QED 0.34
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cncc(C(F)F)n2)n1)C(F)(F)F
InChIKey: XRIMCXRSOOURPD-SNVBAGLBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 477.4, ALogP 4.32, HBA 9, HBD 2, PSA 125.19, QED 0.48
Compound (SMILES): CCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CCO)cs2)cc1
InChIKey: NNORYSPOAZXKSD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.56, ALogP 4.88, HBA 5, HBD 3, PSA 74.25, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)Cc1ccccc1
InChIKey: IBMDHHYVXFARQY-JPBAFFISSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1498.8
Compound (SMILES): COc1cccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc4c(c3)OCCO4)C2)c1
InChIKey: FIVPBDOYVACZJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.54, ALogP 5.01, HBA 5, HBD 1, PSA 55.32, QED 0.57
Compound (SMILES): Cc1cccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)c1
InChIKey: JTJUJIMEPQBPDV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 305.76, ALogP 3.33, HBA 3, HBD 2, PSA 60.77, QED 0.91
Compound (SMILES): COc1c(/C=C/C(=O)N2CCOCC2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
InChIKey: CQYWJNGAMMSUEM-SNAWJCMRSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay
Measurement: Kd = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 452.51, ALogP 2.16, HBA 8, HBD 1, PSA 103.4, QED 0.67
Compound (SMILES): Cc1c(C(=O)O)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: MGKZTAAYTCJVMG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.45, ALogP 4.16, HBA 7, HBD 3, PSA 134.92, QED 0.32
Compound (SMILES): O=C(Nc1ccc(C(=O)NCc2ccccc2)cc1)Nc1nc2ccc(O)cc2s1
InChIKey: CMEHUCXLRATIIB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged Dyrk1A catalytic domain expressed in Escherichia coli BL21 (DE3) using KKISGRLSPIMTEQ-NH2 peptide as substrate in presence of [gamma-32P]-ATP
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 418.48, ALogP 4.58, HBA 5, HBD 4, PSA 103.35, QED 0.38
Compound (SMILES): Clc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: FQGUTBFYFQAJJX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 337.77, ALogP 2.83, HBA 6, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): NC12CC3CC(CCCO[N+](=O)[O-])(C1)CC(CCCO[N+](=O)[O-])(C3)C2
InChIKey: KBHZFCCAXXCBGA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Protective Effects of Compounds on Primary Cerebellum Granule Cells of Rats: Isolated primary cerebellum granule cells of infant rats were inoculated in 96-well plates with 1.2×105/well by using 10% FBS+25 mM KCl+2 mM Glutamine+1% of double-antibody BME medium. After 24 hours, cytarabine with a final concentration of 10 iM was added to inhibit the proliferation of neurogliocyte cells. After the day 4, glucose with the final concentration of 5 mM was added every four days to complement energy metabolism and water evaporation of cells. The materials were placed in a cell incubator (37° C., 5% CO2) to be cultured for 10 days. A 200 iM of glutamate was used to induce the excitotoxic injury of the primary cerebellum granule cells, with test groups of normal control group, glutamate group, pretreatment groups with different memantine nitrate compounds, and pretreatment control group with memantine. In the testing groups, the compounds of NM-001, NM-002, NM-003, NM-004, NM-005, NM-008, NM-009, NM-011, NM-012 and memantine were respectively added. After pre-protection for 2 h, 200 iM of glutamate was added to induce cell damage for 24 h, and then MTT was added to culture for 4 h. The supernatant fraction was sucked, and 150 iL of DMSO was added to each well for dissolving. After blending with shaking, the light absorption values under 570 nm wavelength was measured with a microplate reader, and the viability of cells was calculated. Cell viability (%)=absorbance of different groups/absorbance of the normal control group×100%.
Measurement: EC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 357.41, ALogP 2.63, HBA 7, HBD 1, PSA 130.76, QED 0.36
Compound (SMILES): CSc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: MPUMSZSKQOLNHP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.96, ALogP 4.04, HBA 5, HBD 0, PSA 40.85, QED 0.6
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: PEKCDBRJPSJMMK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 474.39, ALogP 3.87, HBA 6, HBD 0, PSA 62.97, QED 0.54
Compound (SMILES): Cn1cc(CCN(Cc2ccccc2)Cc2ccccc2)c2ccccc21
InChIKey: LRHCLVBJKHJVFW-UHFFFAOYSA-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 HEK293 cells assessed as reduction in menthol-induced calcium flux incubated for 60 mins by Fluo-4 NW-dye based fluorimetric assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.5, ALogP 5.42, HBA 2, HBD 0, PSA 8.17, QED 0.43
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@@H]2CCN(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)C2)cc1O
InChIKey: KFHDTICIFMQAOF-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 652.64, ALogP 6.08, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)COC4=O)cc2)cc1OC
InChIKey: WEWVPFRDDBNWDX-QDEBKDIKSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 473.48, ALogP 4.29, HBA 7, HBD 1, PSA 100.16, QED 0.28
Compound (SMILES): Cc1cc(Cl)cc(Nc2c(N)oc3cnccc23)c1
InChIKey: NYYATWIPQJMHAQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 273.72, ALogP 4.12, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIKey: DIXRYIXTTKWMBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 932.88, ALogP 7.57, HBA 12, HBD 1, PSA 136.14, QED 0.04
Compound (SMILES): NC(=O)c1ccc(Oc2ccccc2F)cc1
InChIKey: PFSGBISBXBLFEY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 231.23, ALogP 2.72, HBA 2, HBD 1, PSA 52.32, QED 0.88
Compound (SMILES): N#CCCN(Cc1cccs1)S(=O)(=O)c1cccc(F)c1
InChIKey: PUOVPIKYIRHUQP-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.4, ALogP 2.99, HBA 4, HBD 0, PSA 61.17, QED 0.82
Compound (SMILES): CS(=O)(=O)NCC(O)Cn1c2ccc(F)cc2c2ccc(F)cc21
InChIKey: XQVBCHAPCODJBA-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 354.38, ALogP 1.98, HBA 4, HBD 2, PSA 71.33, QED 0.74
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(C(C)(F)F)n2)n1)C(F)(F)F
InChIKey: WLTAGDRBXBZXAG-GFCCVEGCSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 490.44, ALogP 5.1, HBA 8, HBD 2, PSA 112.3, QED 0.44
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)cc4)cnn3c2)cc1
InChIKey: YCMPEGRITDVDSU-CALCHBBNSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 462.58, ALogP 2.9, HBA 7, HBD 2, PSA 105.62, QED 0.48
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(OC)cc3O2)cc1
InChIKey: TYWQDAQEGRZONW-LPHOPBHVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.41, ALogP 3.5, HBA 5, HBD 1, PSA 74.22, QED 0.74
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CC4)n3)c(Cl)cn2)CC1
InChIKey: LUCGBZOVVVIFSB-WKILWMFISA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 436.03, ALogP 4.64, HBA 7, HBD 3, PSA 71.1, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN4C(=O)CCC4C3)n2c1
InChIKey: RFEHDMWCQPDANQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 508.43, ALogP 3.49, HBA 6, HBD 1, PSA 87.02, QED 0.57
Compound (SMILES): Nc1sc2ccccc2c1Nc1ccccc1
InChIKey: IAHAWLJXTRFHOW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 240.33, ALogP 4.23, HBA 3, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): COc1ccc2ccc3c(c2n1)C(CCNC(C)=O)CC3
InChIKey: YEHQYUUTSGBBFW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 284.36, ALogP 2.8, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CCN1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O
InChIKey: TZGPNKUBGRYDRK-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 423.49, ALogP 2.71, HBA 4, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H]2C[C@H](NC#N)c3cc(-c4ncnc5[nH]ccc45)ccc32)cc1
InChIKey: AEBJOZJYLXCLLU-LEWJYISDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of 1 mM ATP concentration by coupled PK/LDH assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.52, ALogP 3.17, HBA 7, HBD 3, PSA 132.79, QED 0.3
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC)=C2c1ccccc1
InChIKey: OTUSFJFTQLHFPS-HHSGCNHTSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at recombinant full length human LRH1 expressed in HeLa cells after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 739.89, ALogP 7.12, HBA 9, HBD 1, PSA 131.42, QED 0.06
Compound (SMILES): C=C(C)c1cc2c(=O)c3cc(C(=O)O)c(N)nc3oc2cn1
InChIKey: PFGBHDMRPYHVCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.27, ALogP 2.05, HBA 6, HBD 2, PSA 119.31, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)[C@H]([C@H](O)c1ccccc1Cl)NCC2
InChIKey: KVNMGPABOKVRAG-QZTJIDSGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.82, ALogP 3.28, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): COc1ccccc1/C=C/CN(C)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: FYJVETCQICFLGH-GZOLSCHFSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.41, ALogP 3.61, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CC1(C)Oc2cc(NS(=O)(=O)c3ccc(F)cc3F)cnc2NC1=O
InChIKey: BABHQXGPSUDAKJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.35, ALogP 2.27, HBA 5, HBD 2, PSA 97.39, QED 0.87
Compound (SMILES): CCNC(=N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YSGFGJSTXJRZFS-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.01, ALogP -2, HBA 10, HBD 12, PSA 311.85, QED 0.02
Compound (SMILES): Cc1nc(NCc2ccc(C(=O)NO)cc2)cc2c1[nH]c1ccccc12
InChIKey: UHBLQJAKJKLAMN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 346.39, ALogP 3.76, HBA 4, HBD 4, PSA 90.04, QED 0.33
Compound (SMILES): COc1cccc(CN[C@H]2C[C@@H]2c2ccccc2)c1
InChIKey: CJMIYOHZQJWQMC-SJORKVTESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 157.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 253.34, ALogP 3.34, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): C[C@@H](CC(=O)O)CC(=O)c1c([C@@H](O)CCCCCc2ccccc2)n(C)c2ccc(Cl)cc12
InChIKey: YWWVWEXIBTVPMV-JPYJTQIMSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.01, ALogP 6.35, HBA 4, HBD 2, PSA 79.53, QED 0.24
Compound (SMILES): Cc1cc(OCCCCN2CCN(c3ccc(Cl)cc3)CC2)c2c(C)cc(=O)oc2c1
InChIKey: VFTFYUVCTQLNCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 440.97, ALogP 5.04, HBA 5, HBD 0, PSA 45.92, QED 0.38
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(CN(C)CCC[C@@]3(c4ccc(F)cc4)OCc4cc(C#N)ccc43)cc2)cc1
InChIKey: ASJLMENGAKMIIY-BHVANESWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by gamma counting method
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 558.65, ALogP 6.63, HBA 5, HBD 0, PSA 62.56, QED 0.15
Compound (SMILES): CC(C)CC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: GHHWHBNQVOECLV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 497.6, ALogP 5.27, HBA 6, HBD 0, PSA 83.99, QED 0.26
Compound (SMILES): CC(C)(C)N1CC(c2nc3ccccc3n2CCC2CCCCC2)CC1=O
InChIKey: IVEXNDHWLLVXFT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human Gal4-fused RXRalpha expressed in HEK293T cells after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 367.54, ALogP 5.12, HBA 3, HBD 0, PSA 38.13, QED 0.75
Compound (SMILES): C=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC(C)C
InChIKey: WRZANPPBEGNGGB-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1 in human HeLa cells expressing GFP which is N-terminally fused to nuclear localization and C-terminally fused to nuclear export signal of PKI assesed as reduction in GFP subcellular localization incubated for 3 hrs by nuclear export assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.31, ALogP 4.49, HBA 5, HBD 0, PSA 57.01, QED 0.42
Compound (SMILES): COC(=O)c1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1
InChIKey: SUCLUBGSIWHKOX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans serotype D (strain JEC21 /ATCC MYA-565) (Filobasidiella neoformans)
UniProt: Q5KP44
Assay: Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 400.44, ALogP 3.4, HBA 8, HBD 0, PSA 99.36, QED 0.61