lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(Br)cc2)nn1
InChIKey: WYYVDKJEJNNIGE-HXUWFJFHSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.34, ALogP 4.52, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): O=c1cc(Sc2cccc3ccccc23)[nH]c(=O)n1O
InChIKey: PZCHTGMFZMPABI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 286.31, ALogP 2.08, HBA 5, HBD 2, PSA 75.09, QED 0.56
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)CC1CC2CCC1C2
InChIKey: FGDRSOIJICKCJP-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 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 426.58, ALogP 3.85, HBA 4, HBD 1, PSA 62.54, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1
InChIKey: LNTJWAYFWURQPH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 4 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 548.71, ALogP 5.96, HBA 6, HBD 0, PSA 85.8, QED 0.39
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc2sccc2c1
InChIKey: AHFOAFNLJPCNMY-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 450.59, ALogP 4.84, HBA 5, HBD 1, PSA 62.54, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2coc3ccc(/C=C/C(=O)OCCN(C)C)cc3c2=O)cc1
InChIKey: RWWUPRRLFJLESJ-VZUCSPMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.46, ALogP 3.17, HBA 7, HBD 1, PSA 98.08, QED 0.43
Compound (SMILES): Cc1cc(-c2nc(F)cc3c(Nc4ccc(F)cc4)c(N)oc23)ccn1
InChIKey: ZKCBJMHZNBWPJL-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 352.34, ALogP 4.8, HBA 5, HBD 2, PSA 76.97, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DLPKFLGDHWMYLD-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,d-Phe7]-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by gamma counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 681.63, ALogP 2.86, HBA 5, HBD 5, PSA 166.49, QED 0.18
Compound (SMILES): CC(C)n1cc(-c2ncnc3c2cnn3CCN2CCCCC2)cn1
InChIKey: LDFKBHVAEPBLRV-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 = 2915 nM (pChEMBL 5.539999961853027)
Descriptors: MW 339.45, ALogP 2.76, HBA 7, HBD 0, PSA 64.66, QED 0.72
Compound (SMILES): Nc1nc(OCc2ccc(C(F)(F)F)cc2)c2nn[nH]c2n1
InChIKey: HSUHMRDNLPYCJF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 310.24, ALogP 1.93, HBA 6, HBD 2, PSA 102.6, QED 0.77
Compound (SMILES): N#CN[C@H]1C[C@@H](O)c2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: OSNRNYVOCOFEIX-UONOGXRCSA-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 ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 291.31, ALogP 2.17, HBA 5, HBD 3, PSA 97.62, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)ccc1O
InChIKey: RIFLOVCLRMLWFW-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.13, ALogP 3.41, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1ccc(CNC(=O)c2cnc(C(F)(F)F)nc2N2CCOCC2)c(OC)c1
InChIKey: ZKZGTDRKXSRLBM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 426.39, ALogP 2.28, HBA 7, HBD 1, PSA 85.81, QED 0.76
Compound (SMILES): CCN(CC)C(=O)Nc1ccc2cc[nH]c2c1
InChIKey: PJCMQTBTSAJLQN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate preincubated for 10 mins followed by substrate addition at 10 secs intervals measured after 20 mins by fluorescence assay
Measurement: IC50 = 20370 nM (pChEMBL 4.690000057220459)
Descriptors: MW 231.3, ALogP 3.04, HBA 1, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): C[C@@H]1CCCCCCCCC[C@H](O)C(=O)C[C@@H](SC[C@@H](O)C(=O)O)C(=O)O1
InChIKey: KQOUUXPIBXWEMV-YALNPMBYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 404.52, ALogP 2.31, HBA 7, HBD 3, PSA 121.13, QED 0.61
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3n[nH]c(=O)n3C)CC2)nc2ccsc12
InChIKey: NTSXHAFEAVEPHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 17058 nM (pChEMBL 4.769999980926514)
Descriptors: MW 490.59, ALogP 3.47, HBA 10, HBD 2, PSA 124.75, QED 0.42
Compound (SMILES): FC1(F)CC(CNc2nc(NCC3CC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: OSLHWFZOOADJCB-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 464.39, ALogP 4.87, HBA 6, HBD 2, PSA 75.62, QED 0.57
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCC(=O)NCCCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: HBQGBAGFDWWJPZ-QGOAFFKASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine receptor A2A expressed in CHO cells assessed as inhibition of CGS21680-induced cAMP accumulation by measuring CGS21680 EC50 at 1000 nM preincubated for 5 mins followed by CGS21680 addition and measured after 20 mins by alpha screen assay (Rvb = 0.89 +/- 0.17 nM)
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1048.99
Compound (SMILES): CC(O)(CN(Cc1ccco1)S(C)(=O)=O)Cn1c2ccccc2c2ccccc21
InChIKey: VWHXOSHMRVAMFT-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 412.51, ALogP 3.6, HBA 5, HBD 1, PSA 75.68, QED 0.5
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCN(Cc4ccccc4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: UWVLIFBOSBPFON-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 = 100 nM (pChEMBL 7)
Descriptors: MW 519.52, ALogP 5.24, HBA 7, HBD 2, PSA 78.86, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)n2cc(C(=O)Nc3ccccc3)c3cccnc32)c1
InChIKey: ITSQSOWMEKYNCM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.4, ALogP 4.29, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[Se][Se]C[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: PDAPSPXIBPNITO-FRPRKMAFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to human V1A receptor expressed in CHO cells after 4 hrs by RP-LC-ICPMS analysis
Measurement: Kd = 0.99 nM (pChEMBL 9)
Descriptors: MW 1178.04
Compound (SMILES): CC(=O)c1ccc2c(c1)CC[C@H]1[C@@](CO)(C(=O)O)CCC[C@]21C
InChIKey: YCDOWAPNMIAIKV-BHIYHBOVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 316.4, ALogP 2.96, HBA 3, HBD 2, PSA 74.6, QED 0.84
Compound (SMILES): C=C(Cn1nnc(-c2cccc(Cl)c2)n1)C(=O)OCC
InChIKey: YKHPYBKYTCDXGQ-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.73, ALogP 2.11, HBA 6, HBD 0, PSA 69.9, QED 0.62
Compound (SMILES): CNS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OC)c(Cl)c2)cc1
InChIKey: JAIGKUGNTWJIAI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 32750 nM (pChEMBL 4.489999771118164)
Descriptors: MW 382.87, ALogP 2.23, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): O=C1NCc2c1c1c3cc(O)ccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: GXZFDXZCJALHRF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) by HTRF assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 327.34, ALogP 3.9, HBA 2, HBD 4, PSA 80.91, QED 0.35
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(Nc4cccc(F)c4)SC3)cc2[nH]1
InChIKey: LOEGPFIMFSCPQO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.37, ALogP 2.91, HBA 5, HBD 3, PSA 85.4, QED 0.67
Compound (SMILES): N#C/C(C(N)=O)=C1/SCC(=O)N1c1ccccc1F
InChIKey: ONQOIFMRGBPXBJ-GHXNOFRVSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.28, ALogP 1.13, HBA 4, HBD 1, PSA 87.19, QED 0.65
Compound (SMILES): Nc1ccc(F)c(-c2nc(Nc3cc(F)cc(F)c3)nc(NC3CCC(F)(F)C3)n2)n1
InChIKey: QJZUODUNLOWRRS-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 437.38, ALogP 4.28, HBA 7, HBD 3, PSA 101.64, QED 0.51
Compound (SMILES): Clc1ccccc1Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: FEAWGCOCHKJAAI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 336.79, ALogP 3.43, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): Cc1ccc(C)n1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: GMZKXCQBWRTBDO-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 324.43, ALogP 2.72, HBA 6, HBD 0, PSA 51.77, QED 0.74
Compound (SMILES): Cc1cccc(S(=O)(=O)N(CCC#N)Cc2ccco2)c1
InChIKey: BZQCZFQFELRFJT-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 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 304.37, ALogP 2.69, HBA 4, HBD 0, PSA 74.31, QED 0.82
Compound (SMILES): O=C(CCCCn1cc(-c2ccc(C(=O)NCCNc3nonc3/C(=N/O)Nc3ccc(F)c(Br)c3)cc2)nn1)NO
InChIKey: DABAPACAAQYZGU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 894.8 nM (pChEMBL 6.050000190734863)
Descriptors: MW 645.45, ALogP 3, HBA 12, HBD 6, PSA 204.71, QED 0.03
Compound (SMILES): O=c1ccc2c(C(CO)NCCCc3ccccc3)ccc(O)c2[nH]1
InChIKey: XNSGTHYOJZXPLX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 338.41, ALogP 2.49, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): O=C(O)CN1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: JPKLUASGFUIUFG-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 460.97, ALogP 4.52, HBA 5, HBD 1, PSA 61.08, QED 0.46
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: WSYHYLUWICJSJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Kinase Inhibitory Activity Assay:     1.2.2 Preparation of kinase solution: Kinase solutions having the concentrations required for each reaction system were prepared from 100 ng/μl kinase stock solution and the 1× kinase reaction buffer.    1.2.3 Preparation of the test compound solution and control LY2835219 solution:      (1) Preparation of control LY2835219 solution        a. 1 μl of 10 mM standard substance stock solution was taken and added to 9 μl of kinase reaction buffer I and mixed well; then 90 μl of kinase reaction buffer I was added and mixed well; then 100 μl of kinase reaction buffer I was added and mixed well. The final concentration was 50 μM.        b. 40 μl of kinase reaction buffer II was added into B2 to B10 of a 96-well plate, and 50 μl of the above solution was added into B1;        c. 10 μl of solution was taken from well B1, added into B2, and mixed well; then 10 μl of the resulting solution was taken and added into B3, and dilution was carried out in sequence to B9, so as to obtain control solutions that are diluted by 5-fold sequentially.      (2) Preparation of test compound solution:        a. Test compound solutions at a certain concentration were taken, respectively, diluted with kinase reaction buffer I to a final concentration of 50 μM compound solution;        b. 40 μl of kinase reaction buffer II was added into H2 to H10 of the 96-well plate; and 50 μl of the above solution was added into H1;        c. 10 μl of solution was taken from well H1, added into H2, and mixed well; then 10 μl of the resulting solution was taken and added into H3, and dilution was carried out in sequence to H9, so as to obtain test compound solutions that are diluted by 5-fold sequentially.    1.2.4 Preparation of a mixed solution of reaction substrate and ATP:      a. Preparation of ATP solution:      200 μl of 0.1 mM ATP solution: 2 μl of 10 mM ATP was added to 198 μl of kinase reaction buffer I;      300 μl of 50 μM ATP solution: 150 μl of kinase reaction buffer I was added to 150 μl of the above 0.1 mM ATP solution;      b. Preparation of 300 μl of reaction substrate solution:      150 μl 1 μg/μl reaction substrate stock solution was added to 150 μl kinase reaction buffer I, and mixed well;      c. The above a/b solutions were mixed to obtain mixed solutions, respectively.
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.58, ALogP 5.09, HBA 7, HBD 1, PSA 69.54, QED 0.57
Compound (SMILES): Oc1cc(Cc2cccc(Cl)c2)nn1-c1cc(-c2nnn[nH]2)ccn1
InChIKey: JSYPKKPEICDDPF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.77, ALogP 2.4, HBA 7, HBD 2, PSA 105.4, QED 0.58
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccnc2)n1)C1CC1
InChIKey: GWYWLYIKFLDUMQ-VXGBXAGGSA-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 324.43, ALogP 3.35, HBA 6, HBD 2, PSA 75.62, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIKey: ROMKHYLOEFSRJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 2079.8 nM (pChEMBL 5.679999828338623)
Descriptors: MW 352.33, ALogP 1.59, HBA 6, HBD 4, PSA 164.66, QED 0.37
Compound (SMILES): COc1cc(Nc2nc(NCCO)c3c(n2)N(c2ccc(F)cc2)CC3(C)C)ccc1-n1cnc(C)n1
InChIKey: IWIVZEQOOMTYTN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.57, ALogP 4.09, HBA 10, HBD 3, PSA 113.25, QED 0.33
Compound (SMILES): C=C1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccccc21
InChIKey: GTLTXEIKQVWSRF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.45, ALogP 4.19, HBA 3, HBD 2, PSA 75.43, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: IHGMWGSBUJMKGG-RGEIBVPDSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 0.9629 nM (pChEMBL 9.020000457763672)
Descriptors: MW 3591.09
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: ISKMSYQMEPQBMQ-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 561.08, ALogP 5.97, HBA 5, HBD 0, PSA 57.92, QED 0.26
Compound (SMILES): CCN(CC)c1nc(N[C@H](C)C2CC2)nc(-c2cccc(Cl)n2)n1
InChIKey: XYQKRMAHYVIZRA-LLVKDONJSA-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 346.87, ALogP 3.64, HBA 6, HBD 1, PSA 66.83, QED 0.77
Compound (SMILES): Nc1oc2cnccc2c1Nc1cc(F)c(F)cc1F
InChIKey: ZORGHSGBCUOMQX-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.22, ALogP 3.57, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): COc1ccc2c(c1)[C@]1(CN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)C[C@@H]1CO2
InChIKey: CQJCKELSGVIJGO-GYCJOSAFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 432.48, ALogP 2.16, HBA 7, HBD 0, PSA 78.59, QED 0.63
Compound (SMILES): CCC12CC3CC(N)(C1)CC(CCCO[N+](=O)[O-])(C3)C2
InChIKey: RUNCRKLIIJZQOQ-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 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 282.38, ALogP 3.05, HBA 4, HBD 1, PSA 78.39, QED 0.46
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(CN(C)C)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: UMMSVZSTXHYABX-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 542.68, ALogP 3.41, HBA 8, HBD 1, PSA 96.49, QED 0.37
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4ccc(Cl)c(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
InChIKey: KVFQKWRTWGKSCV-AOMKIAJQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 481.94, ALogP 3.2, HBA 7, HBD 2, PSA 109, QED 0.59
Compound (SMILES): O=c1cc(Cc2cccc(-c3cccc(F)c3)c2)[nH]c(=O)n1O
InChIKey: XLPCQRYVIDZCMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.3, ALogP 2.17, HBA 4, HBD 2, PSA 75.09, QED 0.73
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3cccc(Cl)c3O2)cc1
InChIKey: ABZCYSWHLPSBPJ-RDJZCZTQSA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 386.83, ALogP 4.14, HBA 4, HBD 1, PSA 64.99, QED 0.76
Compound (SMILES): CCOc1ccccc1CNc1nc(C)nc2[nH]cc(-c3ccnc(N)c3)c12
InChIKey: JCJWCXBSDFGDSJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full-length N-terminal GST-tagged DYRK1B (1 to 629 residues) expressed in baculovirus expression system using MBP as substrate after 40 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.45, ALogP 3.92, HBA 6, HBD 3, PSA 101.74, QED 0.47
Compound (SMILES): FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3ccnc(C(F)(F)F)n3)n2)C1
InChIKey: YXRZGIVPZUGDBI-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.32, ALogP 3.77, HBA 7, HBD 2, PSA 88.51, QED 0.69
Compound (SMILES): CCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)c(F)c2)ccc1O
InChIKey: QOUBZZSIRWDQQS-SLEBQGDGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 415.55, ALogP 7.31, HBA 4, HBD 2, PSA 62.05, QED 0.16
Compound (SMILES): N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: HXRMBLGBFRHNFD-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 385.31, ALogP 3.62, HBA 4, HBD 0, PSA 61.17, QED 0.76
Compound (SMILES): OCc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2
InChIKey: CIDKPZKESLVWGD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]Ifenprodil from GluN2B receptor (unknown origin) expressed in mouse L(tk-) cell membranes incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 309.45, ALogP 3.65, HBA 2, HBD 2, PSA 32.26, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: BRANWLLLMIBXLO-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 375.45, ALogP 2.17, HBA 5, HBD 1, PSA 76.07, QED 0.89
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1cc(Br)cc(Br)c1O
InChIKey: OQMLMTPYIWKAJJ-AATRIKPKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 398.05, ALogP 4.52, HBA 3, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): Cc1ccc(/C=C/c2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: FBYATYKNYYAWRX-DHZHZOJOSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH (unknown origin) assessed as reduction in lactate production by cell-based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 634.78, ALogP 6.56, HBA 8, HBD 2, PSA 128.17, QED 0.18
Compound (SMILES): Nc1oc2c(-c3ccc(F)c(F)c3F)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: HCDAWNNQIWGDOK-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 407.75, ALogP 6.03, HBA 4, HBD 2, PSA 64.08, QED 0.32
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=S)Nc4ccc(-c5nc6cc(CC(=O)O)ccc6o5)cc4F)c(F)c3)nc2c1
InChIKey: VVMARDMGVPHVPZ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 614.59, ALogP 6.64, HBA 7, HBD 4, PSA 150.72, QED 0.14
Compound (SMILES): Cc1cccc(C(=O)n2nc(C)c(Cl)c2C)c1
InChIKey: LEXOESGVGRGFHO-UHFFFAOYSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97687
Assay: Inhibition of rat NTPDase1 expressed in CHO cells using ATP as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by malachite green reagent-based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 248.71, ALogP 3.15, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): CN1CCN(CCCCOc2ccc(/C=C3\COc4ccccc4C3=O)cc2)CC1
InChIKey: LUNYJFWBAJQUHT-DYTRJAOYSA-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 = 13020 nM (pChEMBL 4.880000114440918)
Descriptors: MW 406.53, ALogP 3.75, HBA 5, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): Nc1cc(-c2cncnc2)c[nH]c1=O
InChIKey: VJSLJXHTFBDLGG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 269300 nM (pChEMBL 3.569999933242798)
Descriptors: MW 188.19, ALogP 0.41, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)c(F)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RSSDSGGCKFHFKU-KKPKCPPISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 579.6, ALogP 1.68, HBA 5, HBD 4, PSA 133.63, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC[C@H](c2nc3cc(F)ccc3[nH]2)C1
InChIKey: CWWNNIWXPKNQTB-LBPRGKRZSA-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 403.44, ALogP 3, HBA 5, HBD 1, PSA 84.52, QED 0.73
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnccn23)CC1
InChIKey: SQWWGQPVTCZADZ-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 404.3, ALogP 3.37, HBA 5, HBD 0, PSA 53.74, QED 0.67
Compound (SMILES): C/C=C(/C)C(=O)OCC1(C)[C@H]2[C@@H]3C=C(C)[C@@H](O)[C@]4(O)[C@@H](OC(=O)/C(C)=C\C)C(C)=C[C@]4(C3=O)[C@H](C)C[C@H]21
InChIKey: IMQVWZKEFSFWCH-FRTLHQRBSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK-1/4 channel (unknown origin) expressed in HEK293 cells by automated patch clamp method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 512.64, ALogP 3.85, HBA 7, HBD 2, PSA 110.13, QED 0.33
Compound (SMILES): N#Cc1cc(F)cc(C(=O)N2CCN([C@@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)c1
InChIKey: IAQGUWPCVZBXRG-RUZDIDTESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 456.52, ALogP 3.51, HBA 4, HBD 1, PSA 76.44, QED 0.62
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: WALPSENJUDWNLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 468.98, ALogP 4.86, HBA 6, HBD 0, PSA 62.99, QED 0.28
Compound (SMILES): CNc1cc(Nc2ccccc2OC)nn2c(C(=O)NCC(C)(C)CO)cnc12
InChIKey: FARZYPSJFSQFEW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.47, ALogP 2.27, HBA 8, HBD 4, PSA 112.81, QED 0.46
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1
InChIKey: HHVOOJDLCVOLKI-VWLOTQADSA-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 channel currents by whole cell patch clamp method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 398.51, ALogP 4.95, HBA 3, HBD 1, PSA 45.33, QED 0.43
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(NC4CCNCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: XJVMKCJCQDTBQW-IGKWTDBASA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 476.67, ALogP 5.34, HBA 7, HBD 4, PSA 87.03, QED 0.35
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc(-c3ccccc3)c2)[C@H]1c1ccccc1
InChIKey: XOVIKOIHKPQVRK-LJWNLINESA-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 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 448.52, ALogP 6.16, HBA 3, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): CC(C)CCc1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: PTJMIMUODVJDSY-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 326.35, ALogP 3.21, HBA 5, HBD 2, PSA 106.42, QED 0.71
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1cc(F)cc(F)c1
InChIKey: ACSAZDYAONWBPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human MCF7 cells assessed as reduction in P70S6K phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 444.42, ALogP 2.84, HBA 7, HBD 1, PSA 102.66, QED 0.51
Compound (SMILES): CNc1ncc(C(=O)OCc2ccccc2OC)c2nc(-c3ccco3)nn12
InChIKey: DBJYLWNPILKULG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 379.38, ALogP 2.79, HBA 9, HBD 1, PSA 103.78, QED 0.51
Compound (SMILES): O=C1CC2(CCCCC2)CC(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: PXKZVZDZXRGYJH-UHFFFAOYSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.65, ALogP 4.9, HBA 5, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): COc1cc2c(N3CCN(C(=O)c4ccccc4)CC3)nc(N(C)C)nc2cc1OCc1ccccc1
InChIKey: APYDDDXODKJSMO-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 497.6, ALogP 4.25, HBA 7, HBD 0, PSA 71.03, QED 0.38
Compound (SMILES): Cc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: QWCLLTQNNYUKCU-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 492.65, ALogP 6, HBA 5, HBD 0, PSA 40.85, QED 0.3
Compound (SMILES): CCOC(=O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCSc2ccccc21
InChIKey: PFUOEMZHQWJSJL-CGAIIQECSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin) assessed as reduction in enzyme-catalyzed desuccinylation reaction
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 586.78, ALogP 4.22, HBA 7, HBD 4, PSA 117.79, QED 0.15
Compound (SMILES): Cc1nccc2c(Nc3cccc(C(F)(F)F)c3)c(N)oc12
InChIKey: NKTMHBFZOBKSAM-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 307.27, ALogP 4.48, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): CC(=O)n1nc(N)c(Br)c1C
InChIKey: IXPQUUJMWOHORU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 218.05, ALogP 1.2, HBA 4, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): Cc1cc(C#Cc2cccnc2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: BWZUOTDAUMNOSE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured 5 days post infection by MTT assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.47, ALogP 5.3, HBA 6, HBD 1, PSA 83.72, QED 0.45
Compound (SMILES): Cc1cc(OCCCN2CCN(c3ccncc3)CC2)c2c(C)cc(=O)oc2c1
InChIKey: LOXXOFIKTFNJEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 393.49, ALogP 3.4, HBA 6, HBD 0, PSA 58.81, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccccc2O)s1)c1cc(F)c(F)c(O)c1F
InChIKey: SZLCWHOWZSWPCT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 350.32, ALogP 4.47, HBA 4, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): Cc1cccc(Nc2c(N)oc3cnccc23)c1
InChIKey: OJCNUPBJLOERRL-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 239.28, ALogP 3.46, HBA 4, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2F)c1C(OC(C)(C)C)C(=O)O
InChIKey: FIMJQYJRKPSWNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 367.42, ALogP 5.29, HBA 3, HBD 1, PSA 59.42, QED 0.68
Compound (SMILES): Cl.Nc1sc2ccccc2c1Sc1cccc(Cl)c1
InChIKey: LFLHLXYADRGWRH-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.83, ALogP 5.29, HBA 3, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2[C@@H]3CC[C@H]2C[C@@H](N)C3)cn1
InChIKey: WGQVVXSEZNKYIF-MUJYYYPQSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 568.63, ALogP 5.43, HBA 8, HBD 3, PSA 121.95, QED 0.29