lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(Cl)c1
InChIKey: ARTQZTMWQJINSR-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 348.19, ALogP 4.15, HBA 4, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1
InChIKey: SGACKAZOWSNGKS-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 385.06, ALogP 4.47, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)NCCN2CCOCC2)cc1OC
InChIKey: UPYAVTDKDBSUQO-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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 440.42, ALogP 2.24, HBA 7, HBD 1, PSA 85.81, QED 0.71
Compound (SMILES): Nc1ccc[nH]c1=O
InChIKey: VTSFNCCQCOEPKF-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 > 1000000 nM (pChEMBL 3)
Descriptors: MW 110.12, ALogP -0.04, HBA 2, HBD 2, PSA 58.88, QED 0.49
Compound (SMILES): Cc1cnc(-c2ccc(S(N)(=O)=O)cc2)[se]1
InChIKey: XRDKKZGKJMUPRS-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 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 301.23
Compound (SMILES): COCN1C(=O)O[C@@H]2C[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C[C@@H]21
InChIKey: FFUGBLOAUKMMFE-FWZZJMFBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 619.74, ALogP 3, HBA 9, HBD 2, PSA 143.94, QED 0.33
Compound (SMILES): Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(N2C[C@H]3CNC[C@H]3C2)nn1
InChIKey: CCBCVDSDUWLFSE-GASCZTMLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.41, ALogP 1.89, HBA 6, HBD 3, PSA 89.96, QED 0.67
Compound (SMILES): CCC1(C)CC(=O)N(CCCCN2CCN(c3cccc4sccc34)CC2)C(=O)C1
InChIKey: MCWADYMQWQHSRA-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 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.61, ALogP 4.37, HBA 5, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): CC[C@H](Nc1nc(N[C@H](CC)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: SDUBFPITPDQUSW-AOOOYVTPSA-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 442.8, ALogP 5.09, HBA 6, HBD 2, PSA 75.62, QED 0.46
Compound (SMILES): Cc1cc(C)cc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)c1
InChIKey: SAMQPRCHWIOBHB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 325.32, ALogP 3.45, HBA 5, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): NCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cc(-c3ccc(Cl)s3)on1)N1CCC[C@@H]21
InChIKey: USPCAMWMYSSYGN-SPOWBLRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-222 as substrate by spectrophotometric method
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 420.92, ALogP 2.53, HBA 7, HBD 1, PSA 92.67, QED 0.75
Compound (SMILES): Fc1ccc2c(c1)CCCC2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: FWZGUENIXIAOCS-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 442.42, ALogP 5.01, HBA 5, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CC(c4ccccc4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: FNNAHAWBMDYWEW-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 490.48, ALogP 5.91, HBA 6, HBD 2, PSA 75.62, QED 0.42
Compound (SMILES): COc1ccc2oc(C(=O)OCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1
InChIKey: RRMUDFYHNZUTFN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 3.87, HBA 6, HBD 0, PSA 68.98, QED 0.58
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4ccc(F)c(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
InChIKey: RJJQIYMTQCGTNB-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 465.49, ALogP 2.68, HBA 7, HBD 2, PSA 109, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1)NC1CC1
InChIKey: LWORINFAHRPALE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells using Poly-(Glu, Tyr) as substrate measured after 45 minutes by Kinase-Glo luminescent assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 596.03, ALogP 8.85, HBA 6, HBD 3, PSA 88.17, QED 0.17
Compound (SMILES): Nc1oc2c(F)nccc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: XTACCCUQCYYMSH-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 329.23, ALogP 4.45, HBA 4, HBD 2, PSA 64.08, QED 0.54
Compound (SMILES): N#Cc1ccc(Nc2c(N)oc3cnccc23)cc1
InChIKey: JFVFFHFEVGGPRC-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 250.26, ALogP 3.03, HBA 5, HBD 2, PSA 87.87, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(C(=O)CNCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: BAJOYHCPUXVMBH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 450.67, ALogP 5.67, HBA 4, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): COc1cccc(N2CCN(CCCOc3cc(C)cc4oc(=O)cc(C)c34)CC2)c1
InChIKey: PYELULZIYOSYPX-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.53, ALogP 4.01, HBA 6, HBD 0, PSA 55.15, QED 0.42
Compound (SMILES): COCCNC(=O)CSc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: MAUXHCDRJBNVBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 488.57, ALogP 4.23, HBA 9, HBD 2, PSA 132.95, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCC#N)Cc2cccs2)cc1
InChIKey: COULJOKQXKGPOL-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 320.44, ALogP 3.16, HBA 4, HBD 0, PSA 61.17, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1
InChIKey: LSADLVAUCGWXQD-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 = 10 nM (pChEMBL 8)
Descriptors: MW 391.37, ALogP 4.73, HBA 4, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)OCc1ccccc1
InChIKey: UFWZQBCQKHVDKR-LOACHALJSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 13590 nM (pChEMBL 4.869999885559082)
Descriptors: MW 310.35, ALogP 2.18, HBA 4, HBD 2, PSA 81.42, QED 0.83
Compound (SMILES): Clc1ccc(COc2cncc(-c3cnc(N4CCNCC4)nc3)c2)c(Cl)c1
InChIKey: MRKXTXOKALPSHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 416.31, ALogP 3.83, HBA 6, HBD 1, PSA 63.17, QED 0.68
Compound (SMILES): C=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1nnco1
InChIKey: BOOOHJVQKQQDNR-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 389.26, ALogP 4.08, HBA 6, HBD 0, PSA 69.63, QED 0.63
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N(C(F)F)S(C)(=O)=O)cn23)CC1
InChIKey: KNKOVYGHFHGUGP-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 546.43, ALogP 3.96, HBA 6, HBD 0, PSA 78.23, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)Nc1ncnc2c1cnn2CCN1CCCCC1
InChIKey: NMBXBYQFOCWSDR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.33, ALogP 4.26, HBA 6, HBD 2, PSA 87.97, QED 0.63
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)NCc1cccc(F)c1)C(=O)O)C(=O)O
InChIKey: OJPDGFGNYWOFAS-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 441.41, ALogP 0.68, HBA 5, HBD 6, PSA 182.13, QED 0.26
Compound (SMILES): O=c1[nH]c(SCc2cccc(I)c2)nc2ccccc12
InChIKey: JTKQMUZFSKBUEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.24, ALogP 3.82, HBA 3, HBD 1, PSA 45.75, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)Nc2ccnc(Cl)c2)sn1
InChIKey: NDQQADPIFMTIRW-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 268.73, ALogP 3.14, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): Clc1ccccc1[C@]1(Cn2ccnc2)OC[C@@H](OCc2ccc(N3CCOCC3)cc2)CO1
InChIKey: MOERNEWHDHHREB-RZFKFIIISA-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 469.97, ALogP 3.86, HBA 7, HBD 0, PSA 57.98, QED 0.52
Compound (SMILES): CCOC(=O)C(CC)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIKey: GKSIIYKLDPQIAR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 409.44, ALogP 3.56, HBA 7, HBD 1, PSA 95.44, QED 0.39
Compound (SMILES): Oc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: GNAAZOKKHBASEJ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant GST-fused PKCzeta (unknown origin) expressed in HEK293 cells using myelin basic protein as substrate measured after 40 mins in presence of [gamma32P]ATP by phosphorimaging analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 383.28, ALogP 6.05, HBA 3, HBD 1, PSA 35.83, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(C(=O)c4ccccc4)CC3)c2cc1OC
InChIKey: BYZXWCPUKVOBNZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.67, ALogP 4.09, HBA 9, HBD 1, PSA 95.95, QED 0.36
Compound (SMILES): CO[C@H]1[C@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](O)C(C)C)C(=O)O)O[C@H](CN)[C@H]1O
InChIKey: GOFOFDWFFIGTML-IZAYEQDHSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O66465
Assay: Inhibition of Aquifex aeolicus MraY expressed in Escherichia coli C41(DE3) using Park's nucleotide as substrate pretreated for 30 mins followed by substrate addition measured up to 2 mins by fluorescence assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 945.98, ALogP -6.69, HBA 19, HBD 16, PSA 432.59, QED 0.05
Compound (SMILES): N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: OCPDERLKIGTUNG-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 428.92, ALogP 5.03, HBA 5, HBD 0, PSA 53.56, QED 0.46
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(NC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nc1-2
InChIKey: JKBOCVVDXAUQSD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 457.56, ALogP 2.84, HBA 8, HBD 1, PSA 113.44, QED 0.54
Compound (SMILES): CCOc1c(S(=O)(=O)Nc2ccc(C(=O)O)cc2)ccc(Cl)c1Cl
InChIKey: UTDVWGZUXVJBHT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in HEK293T cells expressing NFkappaB (unknown origin) assessed as reduction in TNFalpha-induced NFkappaB transcriptional activity preincubated for 30 mins before TNFaplha stimulation and measured after 6 to 8 hrs by dual-glo luciferase assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 390.24, ALogP 3.89, HBA 4, HBD 2, PSA 92.7, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(F)cc(C(=O)O)c2)c2ccccc12
InChIKey: JYOUVEHWWPFORO-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 375.38, ALogP 3.49, HBA 4, HBD 2, PSA 92.7, QED 0.71
Compound (SMILES): CN(CC(=O)NCCOCCOCCCOCCN1CCN(c2ccc(-c3c(Cl)ccc4nc(NC(=N)N)ncc34)cc2)CC1)CC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(NC(=N)N)nc4ccc(Cl)cc34)cc2)CC1
InChIKey: NIJMINSPTCRULW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1239.33
Compound (SMILES): CCCc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2
InChIKey: PLXOCOKEHGXAGH-MGPUTAFESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.49, ALogP 3.94, HBA 5, HBD 3, PSA 105.67, QED 0.61
Compound (SMILES): O=C(O)c1ccnc(-n2nc(Cc3cccc(Cl)c3)cc2O)c1
InChIKey: PGGZJPSKNCZXFH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.74, ALogP 2.92, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): Cc1cccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C
InChIKey: RZMKVGLUNCALDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 196.1 nM (pChEMBL 6.710000038146973)
Descriptors: MW 431.58, ALogP 3.92, HBA 4, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): Cn1c(=O)n(Cc2cn[nH]c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: WOFKMLZGJOUIRL-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 389.44, ALogP 0.3, HBA 7, HBD 2, PSA 118.85, QED 0.65
Compound (SMILES): Clc1ccc(COc2cncc(-c3cnn(C4CCNCC4)c3)c2)c(Cl)c1
InChIKey: LOPCFFAGWFBADQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 403.31, ALogP 4.76, HBA 5, HBD 1, PSA 51.97, QED 0.67
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(O)(O)[C@]23N1
InChIKey: KNGVCVURGYFVEP-UPDUFCCMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO cells at holding potential of -100 mV by patch-clamp electrophysiology method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 524.46, ALogP -1.95, HBA 7, HBD 8, PSA 193.97, QED 0.16
Compound (SMILES): O=c1cc(-c2ccc(OCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2cc(F)ccc12
InChIKey: YGWJMGQTQWNJDQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 673.7, ALogP 7.07, HBA 10, HBD 0, PSA 118.82, QED 0.11
Compound (SMILES): COc1ccccc1O[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: GRVSSLWDGIJYHU-AWEZNQCLSA-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 391.45, ALogP 2.66, HBA 6, HBD 0, PSA 74.3, QED 0.78
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2ccccc2o1
InChIKey: ADKJHJNFROJLTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 390.48, ALogP 3.83, HBA 4, HBD 1, PSA 62.55, QED 0.69
Compound (SMILES): c1nc(N[C@H]2CC[C@H](N3CCOCC3)CC2)c2c(C3CCOCC3)ccn2n1
InChIKey: XSAXTTCUKKONOS-IYARVYRRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 385.51, ALogP 2.68, HBA 7, HBD 1, PSA 63.92, QED 0.87
Compound (SMILES): O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1ccc(F)cc1
InChIKey: VIBYPOPYPDKBPP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human Dyrk1A expressed in Baculovirus expression system using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 183.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 375.43, ALogP 5.26, HBA 4, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): CCN(CC)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3ccc(OC)cc3)c(=O)c2c1
InChIKey: DDUFGWDEOCTMRD-NTUHNPAUSA-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 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 464.52, ALogP 3.95, HBA 7, HBD 1, PSA 98.08, QED 0.36
Compound (SMILES): O=C(Cc1ccc(SC(F)(F)F)cc1)NCc1ccc(SC(F)(F)F)cc1
InChIKey: OPTPDVFXUXHRNB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase zeta (SINGLE PROTEIN), Homo sapiens
UniProt: P23471
Assay: Inhibition of human recombinant PTPRZ1 using pNPP as substrate by fluorescence spectrometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.42, ALogP 5.77, HBA 3, HBD 1, PSA 29.1, QED 0.47
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)NC1CC1
InChIKey: RAQHEQUMRQUTAY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 343.44, ALogP 1.99, HBA 6, HBD 2, PSA 87.97, QED 0.87
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Cc1cccc(CSc2nc3ccccc3o2)c1
InChIKey: ITTYDNSRIGTMKH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.63, ALogP 7.55, HBA 4, HBD 1, PSA 55.13, QED 0.28
Compound (SMILES): CC(C)CCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIKey: SZPIDKVNLJYYCY-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 437.57, ALogP 5.22, HBA 5, HBD 3, PSA 91.32, QED 0.4
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: LLSHGZAEPXGDRS-HSZRJFAPSA-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 503.47, ALogP 5.12, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(O)c2)=N1
InChIKey: YSCLWMBZHYWGBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 313.5 nM (pChEMBL 6.5)
Descriptors: MW 273.34, ALogP 1.74, HBA 6, HBD 4, PSA 95.03, QED 0.63
Compound (SMILES): O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1ccncc1
InChIKey: CKLKQFIQIDJSIN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human Dyrk1A expressed in Baculovirus expression system using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 358.43, ALogP 4.52, HBA 5, HBD 1, PSA 67.77, QED 0.58
Compound (SMILES): CCN1CCC(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIKey: SGWSLLDTSFNPEK-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 484.62, ALogP 6.54, HBA 6, HBD 1, PSA 66.3, QED 0.45
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)NC3CC3)ccc21
InChIKey: IAAXICRLUBVQIL-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 1, PSA 80.31, QED 0.8
Compound (SMILES): CCCCOc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: MBYBKCWVUSDLHM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 518.71, ALogP 4.65, HBA 8, HBD 1, PSA 65.99, QED 0.39
Compound (SMILES): CCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CC
InChIKey: FAXFXNNZIOBUQN-NHNREYNESA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.44, ALogP -0.97, HBA 7, HBD 6, PSA 165.42, QED 0.24
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: LTLFPXYAISHPAS-GDNBJRDFSA-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 = 12820 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.45, ALogP 4.1, HBA 7, HBD 1, PSA 92.91, QED 0.35
Compound (SMILES): O=C(O)c1ccc(N2CC3(CCN(Cc4cc(Cl)c(OC(F)(F)F)c(Cl)c4)CC3)OC2=O)cc1
InChIKey: WRNVWMRDFYSOBJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 519.3, ALogP 5.58, HBA 5, HBD 1, PSA 79.31, QED 0.56
Compound (SMILES): C#CCn1ccc2ccc(OC(=O)N(CC)CC)cc21
InChIKey: JRQMMDMQIHYKOY-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 = 51640 nM (pChEMBL 4.289999961853027)
Descriptors: MW 270.33, ALogP 3.12, HBA 3, HBD 0, PSA 34.47, QED 0.8
Compound (SMILES): O=C1CCc2cc(CCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3
InChIKey: JMNANONYFXPEKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 394.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.46, ALogP 5.36, HBA 3, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): Fc1cccc(F)c1-c1cn2c(CN3CCOCC3)c(-c3ccc(Cl)cc3)nc2cn1
InChIKey: WSTMZWSHSKEFPY-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 440.88, ALogP 4.83, HBA 5, HBD 0, PSA 42.66, QED 0.46
Compound (SMILES): CN1CCC(c2nc(-c3ccc(F)c(NS(C)(=O)=O)c3)c(-c3ccnc(NCC4CC4)n3)s2)CC1
InChIKey: LIGMPEYLZKWWSR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.67, ALogP 4.41, HBA 8, HBD 2, PSA 100.11, QED 0.46
Compound (SMILES): COc1ccccc1-c1nc2ccc(-c3ccccc3)cn2c1CN1CCOCC1
InChIKey: WBAQOIYSDICFDT-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 399.49, ALogP 4.51, HBA 5, HBD 0, PSA 39, QED 0.5
Compound (SMILES): COC(=O)c1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(-c5cc(C)ncn5)ccc43)CC2)c(Cl)c1Cl
InChIKey: TXDARECFEIRNST-JDEXWRGDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 596.56, ALogP 6.4, HBA 6, HBD 1, PSA 87.66, QED 0.33
Compound (SMILES): O=C(CSc1nnc2c3nncn3c3ccccc3n12)Nc1ccc(F)cc1
InChIKey: PQNJLKHBFRSQBM-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 393.41, ALogP 2.8, HBA 8, HBD 1, PSA 89.48, QED 0.47
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cncc(C(F)(F)F)n3)n2)CC1
InChIKey: SUGBJFIPDULVRS-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 493.43, ALogP 5.33, HBA 7, HBD 2, PSA 88.51, QED 0.54
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1ccc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: XDAUUWOXQDYIGO-HHHXNRCGSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 6.03, HBA 4, HBD 0, PSA 47.36, QED 0.34
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CNC(=O)C4CCC4)CC3)cc1)CCO2
InChIKey: XXLLBFXHHBCDGN-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.56, ALogP 3.29, HBA 6, HBD 2, PSA 110.44, QED 0.72
Compound (SMILES): Cc1cc(=O)[nH]c(=O)n1/C(=N\O)c1ccccc1
InChIKey: MCXSLXAWKXOJSF-KAMYIIQDSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 245.24, ALogP 0.53, HBA 5, HBD 2, PSA 87.45, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(N)nn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: RARDAFAMJQBDBC-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 294.31, ALogP 2.52, HBA 5, HBD 2, PSA 94.03, QED 0.77
Compound (SMILES): CCN(C)c1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC(C)(C)C)c1
InChIKey: IEGRBOCSXRKNEW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 502.59, ALogP 5.64, HBA 5, HBD 2, PSA 87.47, QED 0.36
Compound (SMILES): CN([C@H](CN1CCOCC1)c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: HOQFLSIQRMPFLS-GOSISDBHSA-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 404.49, ALogP 2.11, HBA 6, HBD 0, PSA 68.31, QED 0.73
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)NO
InChIKey: JBRXAABLLKSMEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 518.62, ALogP 4.51, HBA 8, HBD 4, PSA 128.71, QED 0.16
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccccc4C)CC3)c2cc1OC
InChIKey: SLBCEEJAFSDODV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 475.64, ALogP 5.02, HBA 7, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIKey: RTOGLBGALXDBQH-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 437.95, ALogP 1.92, HBA 5, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): CCNc1cc(Nc2cccc(Cl)c2)ncn1
InChIKey: VKFWUJMFXDWKJK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 248.72, ALogP 3.31, HBA 4, HBD 2, PSA 49.84, QED 0.87
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N(CCNC(=O)c1ccc(F)cc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: UXKALCQNNMXCKY-SFTDATJTSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 574.56, ALogP 1.83, HBA 6, HBD 6, PSA 202.44, QED 0.17
Compound (SMILES): O=C(CCCC1CCCCC1)N[C@H]1CCOC1=O
InChIKey: KCJJPWZEQZNGKI-LBPRGKRZSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli DH5alpha assessed as inhibition of protein interaction with OdDHL after 1.5 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.34, ALogP 2.17, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: WOYIHYWUPCJNBF-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 539.05, ALogP 6.35, HBA 4, HBD 0, PSA 40.85, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2coc3ccc(/C=C/C(=O)O)cc3c2=O)cc1C
InChIKey: XHXQSDWCRTXPQX-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production by amplex red-based fluorescence assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 363.37, ALogP 3.76, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1
InChIKey: LNKUDEFEBSXIJW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 589.79, ALogP 4.63, HBA 10, HBD 2, PSA 103.35, QED 0.32
Compound (SMILES): CN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: FBFHQZQEXHSVOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 1832.6 nM (pChEMBL 5.739999771118164)
Descriptors: MW 358.38, ALogP 0.44, HBA 5, HBD 2, PSA 121.93, QED 0.77
Compound (SMILES): Fc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: KNEMBLMOWACLIK-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 388.33, ALogP 3.94, HBA 5, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCC(C)(C)C
InChIKey: WKMHEARXBRSJJH-RYPRDGIYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 729.88, ALogP 4.08, HBA 8, HBD 6, PSA 184.19, QED 0.14