lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1oc2c(C3CCCCC3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: IUXCTLBDXIQRBV-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 359.83, ALogP 5.99, HBA 4, HBD 2, PSA 64.08, QED 0.6
Compound (SMILES): CC1(C)Cc2cccc(COc3ccnn3-c3cc(C(=O)O)ccn3)c2O1
InChIKey: XUYSGGCAQKHJKY-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 365.39, ALogP 3.26, HBA 6, HBD 1, PSA 86.47, QED 0.75
Compound (SMILES): N[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIKey: XRLLHILOPOQXRW-BDAKNGLRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 212.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CCn1c(CNC(=O)c2ccc3c(c2)[nH]c(=O)c(=O)n3CC)nc2ccccc21
InChIKey: DCARRUQVYHUMQT-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 2.01, HBA 6, HBD 2, PSA 101.78, QED 0.51
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc(OC)cc2)C1=O
InChIKey: UBISHSASSXNLKV-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 478.59, ALogP 5.64, HBA 7, HBD 2, PSA 122.64, QED 0.29
Compound (SMILES): Cc1cccc(-c2ncnc3c2cnn3CCN2CCCCC2)n1
InChIKey: FMFYSMATTDTLIX-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 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 322.42, ALogP 2.68, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): FC(F)(F)Sc1ccc(COc2ccc(SC(F)(F)F)cc2)cc1
InChIKey: OJUUGOMDHJFXJH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 384.37, ALogP 6.49, HBA 3, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CC(O)(Cn1c2ccc(F)cc2c2cc(F)ccc21)C(C)(C)N1CCCS1(=O)=O
InChIKey: SJRGTBTUBXPBCK-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 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 422.5, ALogP 3.64, HBA 4, HBD 1, PSA 62.54, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn(-c6nc7ccccc7[nH]6)nn5)CC4)cccc3[nH]2)cc1
InChIKey: VQFMTEHWCRXTQW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 531.67, ALogP 5.31, HBA 7, HBD 2, PSA 94.55, QED 0.31
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2OC)[nH]c2c1cc(O)c1ccccc12
InChIKey: FXSHPCFORZZMRQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 361.4, ALogP 4.88, HBA 4, HBD 2, PSA 71.55, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nc(-c1ccncc1)n2Cc1cccc(Cl)c1
InChIKey: KSLJGPBOKODXIU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO using L-Trp as substrate after 75 mins by UV absorption analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.84, ALogP 4.42, HBA 5, HBD 0, PSA 64.85, QED 0.45
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4c(F)cccc4F)cn23)CC1
InChIKey: KZPQQZBOQQCZHV-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 480.95, ALogP 5.26, HBA 4, HBD 0, PSA 40.85, QED 0.4
Compound (SMILES): CC(C)CCc1ccccc1NCc1ccc(C(=O)Nc2nc(CCO)cs2)cc1
InChIKey: PVBMOKHQFZYWAU-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 423.58, ALogP 5.13, HBA 5, HBD 3, PSA 74.25, QED 0.42
Compound (SMILES): S=C(Nc1ccccc1)N1N=C(c2cccc(Cl)c2)CC1c1ccc2c(c1)OCCO2
InChIKey: LEIPHKWIBVWYRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human full length GST-tagged wild type BRAF expressed in baculovirus expression system using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 95900 nM (pChEMBL 4.019999980926514)
Descriptors: MW 449.96, ALogP 5.66, HBA 4, HBD 1, PSA 46.09, QED 0.52
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: FTZRLZGPLGIOHS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 305.76, ALogP 3.33, HBA 3, HBD 2, PSA 60.77, QED 0.91
Compound (SMILES): Cc1c(C(=O)NCCO)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: WVMWCXVRAZDTJP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 550.52, ALogP 3.19, HBA 8, HBD 4, PSA 146.95, QED 0.23
Compound (SMILES): O=C(O)C#Cc1ccc(OCc2cccc(-c3ccccc3Cl)c2)cc1
InChIKey: JZAKMPLKYUFCQQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium flux measured for 120 secs by calcium-5 dye based assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.81, ALogP 5.02, HBA 2, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC1CCCN(CC(O)Cn2c3ccccc3c3ccccc32)S1(=O)=O
InChIKey: KRLKGZZAWZIALG-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 372.49, ALogP 2.97, HBA 4, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): C[C@H](NC(=O)N(C)C1CCN(C2CCc3cc(-c4cncnc4)ccc32)CC1)c1ccc(C#CC2CC2)c(Cl)c1Cl
InChIKey: WBTJSFNGFIIFES-UHWFRNQFSA-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 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 588.58, ALogP 7.07, HBA 4, HBD 1, PSA 61.36, QED 0.32
Compound (SMILES): COC(=O)C[C@@]1(C(=O)O)CCC[C@]2(C)c3ccc(C(C)(C)O)cc3CC[C@@H]12
InChIKey: DECURNMHKBVONE-YHYVQYDKSA-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 374.48, ALogP 3.55, HBA 4, HBD 2, PSA 83.83, QED 0.79
Compound (SMILES): NC12CC3CC(CCO[N+](=O)[O-])(C1)CC(CCO[N+](=O)[O-])(C3)C2
InChIKey: KUKLAHZVLHVQDV-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 329.35, ALogP 1.85, HBA 7, HBD 1, PSA 130.76, QED 0.53
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(-n2ccnc2)cc1
InChIKey: QFEIPFZJSMJZDK-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 278.31, ALogP 3.55, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3nc(F)ccc3F)n2)c1
InChIKey: KQPYGTOTVLIIEB-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 454.38, ALogP 5.22, HBA 6, HBD 2, PSA 75.62, QED 0.41
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)n2)C1
InChIKey: GZXNPYNLEUZRFM-UHYCVJNDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 492.58, ALogP 2.05, HBA 7, HBD 3, PSA 129.89, QED 0.5
Compound (SMILES): COc1c(/C=C/CO)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
InChIKey: WWEHHALAXXRNLT-DUXPYHPUSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay
Measurement: Kd = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 369.42, ALogP 2.29, HBA 7, HBD 2, PSA 94.09, QED 0.81
Compound (SMILES): Clc1ccc(-c2nc3ccc(Br)cn3c2CN2CCOCC2)cc1
InChIKey: JHOVSSICWBDQFG-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 406.71, ALogP 4.25, HBA 4, HBD 0, PSA 29.77, QED 0.65
Compound (SMILES): CCCCCc1cc2c(c(OS(=O)(=O)c3ccc(C)cc3)c1)[C@H]1[C@@H](CC=C(C)[C@@H]1OO)C(C)(C)O2
InChIKey: JNXURFYVNRWGOD-JBBQQGGESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: IC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 500.66, ALogP 6.57, HBA 6, HBD 1, PSA 82.06, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: RLKOZTUQTILVBD-CHQQOIJLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full-length myc-tagged Plk1 C-terminal polo-box domain (unknown origin) assessed as inhibition of Plk1-Biotin-Ahx-PMQS(pT)PLN-NH2 peptide interaction preincubated for 1 hr followed by Biotin-Ahx-PMQS(pT)PLN-NH2 addition and measured after 1 hr by ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 652.69, ALogP 0.46, HBA 9, HBD 7, PSA 235.2, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(Cl)cn12
InChIKey: KFMPJPLODWMESO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of inactivated state of recombinant human NaV1.7 R1608A mutant expressed in HEK293 cell membranes coexpressing Nav beta1 subunit assessed as decrease in sodium current amplitude at -60 mV holding potential after 20 mins by Qube384 automated voltage clamp method
Measurement: IC50 = 30690 nM (pChEMBL 4.510000228881836)
Descriptors: MW 410.93, ALogP 3.35, HBA 6, HBD 1, PSA 85.59, QED 0.82
Compound (SMILES): COc1ccc(-c2nc(SC)ncc2C(=O)Nc2c(Cl)cncc2Cl)cc1OC
InChIKey: UAPPBABBVUVLDL-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 = 178 nM (pChEMBL 6.75)
Descriptors: MW 451.34, ALogP 4.84, HBA 7, HBD 1, PSA 86.23, QED 0.42
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1c(F)c(F)c(C(=N)N)c(F)c1F)C(C)C
InChIKey: GCTNHYIJULXFKG-LBAOHOFOSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using pGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate by spectrofluorometry
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1099.33
Compound (SMILES): O=C(c1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12)N1CCOCC1
InChIKey: MKLMHSIBBQEIFL-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 417.9, ALogP 4.79, HBA 4, HBD 0, PSA 46.84, QED 0.48
Compound (SMILES): COc1cccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)c1
InChIKey: QYZVFUMRAFRVLT-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 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 321.34, ALogP 2.7, HBA 4, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): FC1(F)CC2(CC(Nc3nc(NC4CC5(C4)CC(F)(F)C5)nc(-c4cccc(Cl)n4)n3)C2)C1
InChIKey: PBFHHOMGSNGWEC-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 482.91, ALogP 5.57, HBA 6, HBD 2, PSA 75.62, QED 0.43
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)/C=C/c2ccc(C)cc2)c1
InChIKey: UNEYVGMIWJHHIG-DHZHZOJOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by spectrophotometric method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 310.35, ALogP 3.83, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(Cl)c(Cl)c3)C3CC3)cn2)c1
InChIKey: BBESHVKYJDBNOB-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 431.32, ALogP 4.61, HBA 5, HBD 1, PSA 71.25, QED 0.56
Compound (SMILES): Cc1[nH]nc(N)c1-c1cccc(Br)c1
InChIKey: ZKGMEKBNNPAEPX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.12, ALogP 2.73, HBA 2, HBD 2, PSA 54.7, QED 0.82
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: KWGAZSCLSKRXDB-KDPMWXOTSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat 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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3035.86
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cc(F)ccc1O
InChIKey: YWEVDLQFIWSIDT-SOFGYWHQSA-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 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.28, ALogP 3.44, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1cc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)ccc1S(N)(=O)=O
InChIKey: SMMADIZCHSPAOZ-HDICACEKSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 476.61, ALogP 3.21, HBA 7, HBD 2, PSA 105.62, QED 0.47
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCC4)n3)c(Cl)cn2)CC1
InChIKey: PIHVGHILZPTIPZ-QAQDUYKDSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 450.05, ALogP 5.03, HBA 7, HBD 3, PSA 71.1, QED 0.44
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]nc(Cl)c23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: QYLVNAWPSLBOHA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotin-labelled STK as substrate measured after 45 mins by HTRF method
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 494.81, ALogP 3.28, HBA 6, HBD 2, PSA 90.04, QED 0.58
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(I)c1
InChIKey: NROUPUHKAZVXCB-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 351.15, ALogP 3.76, HBA 4, HBD 2, PSA 64.08, QED 0.69
Compound (SMILES): COC(=O)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: ZWIINAHLXVGYLK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 285.34, ALogP 3.23, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COCCOc1ccc2c(c1)OC(COc1ccc(CCC(=O)O)c(F)c1)CC2
InChIKey: WQSFORLFVYVCSQ-UHFFFAOYSA-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 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 404.43, ALogP 3.64, HBA 5, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(Cl)c2)c1
InChIKey: WBQBJTNMBDYBHL-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 364.19, ALogP 3.85, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): CCOc1ccnc(COc2ccc(C(C)=O)cc2-c2ccc3c(c2)CCNCC3)c1
InChIKey: HFPHJFBAGWOOFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.52, ALogP 4.62, HBA 5, HBD 1, PSA 60.45, QED 0.57
Compound (SMILES): Cc1nccn1CCCCCCOc1ccc2ccc(=O)oc2c1
InChIKey: JWXNWUXEDKTFIO-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase II (SINGLE PROTEIN), Streptococcus agalactiae serotype V (strain ATCC BAA-611 / 2603 V/R)
UniProt: Q8E1K8
Assay: Inhibition of Streptococcus agalactiae WB1445 FabK in presence of t-O-NAC and NADH up to 1 min by spectrophotometric analysis
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 326.4, ALogP 3.94, HBA 5, HBD 0, PSA 57.26, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)[C@H]([C@H](O)c1ccccc1)NCC2
InChIKey: VJCADSFAKULTBF-QZTJIDSGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.62, HBA 4, HBD 2, PSA 50.72, QED 0.91
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)C(C)(C)O2
InChIKey: OWVMILZSAKOFLS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.75, ALogP 4.02, HBA 5, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): O=C(c1cnco1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: YJTYYTTYRARIJB-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 497.99, ALogP 5.27, HBA 6, HBD 0, PSA 66.88, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)cc1
InChIKey: XMRAOSPPTQKISP-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 = 262.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 522.29, ALogP 2.18, HBA 9, HBD 6, PSA 174, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WYCYMKZLFUNJPS-LJLQTVJLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by HTRF method
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 3500.82
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)NCc1cc(-c2cn3c(n2)CCC3)ccc1N1CCOCC1
InChIKey: OIGLFJGNJOWHFL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.42, ALogP 4.5, HBA 5, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(CNc2cc3c(cn2)[nH]c2ccccc23)cc1
InChIKey: AQHOUWAAJBYRMN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 332.36, ALogP 3.45, HBA 4, HBD 4, PSA 90.04, QED 0.34
Compound (SMILES): CCn1c(=O)c(C)nc2cc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)ccc21
InChIKey: ZCNPYFHYZBSEIT-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 401.47, ALogP 3.18, HBA 6, HBD 0, PSA 73.02, QED 0.51
Compound (SMILES): COc1ccccc1CN[C@H]1C[C@@H]1c1ccccc1
InChIKey: JYSZLOJJRAJVHI-CVEARBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 253.34, ALogP 3.34, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): C[C@H](CC(=O)O)CC(=O)c1c([C@H](O)CCCCCc2ccccc2)n(C)c2ccc(Cl)cc12
InChIKey: YWWVWEXIBTVPMV-FDDCHVKYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.01, ALogP 6.35, HBA 4, HBD 2, PSA 79.53, QED 0.24
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4cccc(Cl)c4)c(N)oc23)ccn1
InChIKey: OEZMYBWVEZJDEH-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 350.81, ALogP 5.18, HBA 5, HBD 2, PSA 76.97, QED 0.53
Compound (SMILES): Cc1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2c(C)cc(=O)oc2c1
InChIKey: XGYLSSFECKLLSD-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.42, ALogP 5.7, HBA 5, HBD 0, PSA 45.92, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccc3C)cc2)cc1
InChIKey: JGGUTUIYDPVIQU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.61, ALogP 4.89, HBA 4, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): Fc1cc(Cl)ccc1-c1nc2ccc(-c3ccccc3)cn2c1CN1CCOCC1
InChIKey: VGQMRKRGOSYNBP-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 421.9, ALogP 5.29, HBA 4, HBD 0, PSA 29.77, QED 0.45
Compound (SMILES): CC1CCN(CC(C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O
InChIKey: XGOOPYMUPZAFBU-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 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.47, ALogP 3.25, HBA 4, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): O=C(c1cncs1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: YJIOHRIZOHLPNG-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 514.05, ALogP 5.74, HBA 6, HBD 0, PSA 53.74, QED 0.3
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(C3CCCCC3)o2)c2ccccc21
InChIKey: JEMFBNXWGQFGEB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 348.45, ALogP 4, HBA 6, HBD 0, PSA 73.06, QED 0.83
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3sccc3C)N2C1=O
InChIKey: ZJCXRZRYBPCBNM-RDJZCZTQSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 365.46, ALogP 3.84, HBA 3, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCCc4cccnc4)SC3)cc2[nH]1
InChIKey: HNFLZFFGELDZGE-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 352.42, ALogP 1.89, HBA 6, HBD 3, PSA 98.29, QED 0.67
Compound (SMILES): Nc1nc(OCc2ccccc2Cl)c2nn[nH]c2n1
InChIKey: ALBJWSWNHDQTJV-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 276.69, ALogP 1.56, HBA 6, HBD 2, PSA 102.6, QED 0.75
Compound (SMILES): C[C@@H]1COC[C@@H](C)N1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@H](C)COC[C@H]2C)n1
InChIKey: SYNQDGJEQJWLTR-AAVRWANBSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): Brc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: OLTKXUNAOXANEY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 341.16, ALogP 4.91, HBA 4, HBD 0, PSA 52.06, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Br)ccc1O
InChIKey: GDZPZYUVBKOIOI-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 326.58, ALogP 4.06, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): Cc1nc2ccccc2c(-c2ccoc2)c1C(OC(C)(C)C)C(=O)O
InChIKey: AMSIBKDFJRDLQP-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 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 339.39, ALogP 4.74, HBA 4, HBD 1, PSA 72.56, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(-c2nnn[nH]2)ccc1-c1ccc(-n2ccnc2)cc1
InChIKey: DQNNDIUMELMZSH-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 356.31, ALogP 3.74, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccc(F)n3)ccc1Oc1cnc(-c3ccnc(F)c3)cc12
InChIKey: DZCDXEUMHLFNQV-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 443.41, ALogP 4.18, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cc(CN[C@H]2C[C@@H]2c2ccccc2)ccc1Cl
InChIKey: AWCISLNDPGXTBE-HIFRSBDPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 302.76, ALogP 3.89, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIKey: KQAYMIJZYNJDEF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.54, ALogP 4.73, HBA 9, HBD 2, PSA 93.02, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(CCC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: VNTCTQSZRPNAAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21insect cells using poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ELISA
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 570.65, ALogP 2.98, HBA 11, HBD 2, PSA 126.62, QED 0.23
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCNC3CCCCC3)cc2)n(CCC)c1=O
InChIKey: NKNOFMSKYVRLEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 607.8, ALogP 3.44, HBA 10, HBD 2, PSA 115.42, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: ZOSTZYMLOPBGQI-NKWVEPMBSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Uncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using p-Nph-5'-AMP as substrate after 30 mins by capillary electrophoresis method
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 505.17, ALogP -0.97, HBA 14, HBD 5, PSA 272.81, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1)NO
InChIKey: FBOSGXMDCDWJBK-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.65, ALogP 5.66, HBA 7, HBD 4, PSA 119.48, QED 0.14
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(C3=NC4CCNCC4S3)nc12
InChIKey: KQRUVCRIBJGRNK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 319.37, ALogP 1.02, HBA 5, HBD 3, PSA 96.16, QED 0.77
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(N(C)Cc3cccc(Cl)c3)c2c1
InChIKey: MERRCDFQWXAQDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 534.11, ALogP 4.88, HBA 8, HBD 0, PSA 64.77, QED 0.32
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4Cc5ccccc5NC4=O)CC3)c2cc1OC
InChIKey: GWXCGEJJQFHPPA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of N-terminal GST-tagged human TNKS1 expressed in Sf9 cells incubated for 1 hr by histone ribosylation assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 433.51, ALogP 3.91, HBA 6, HBD 1, PSA 79.82, QED 0.66
Compound (SMILES): CNc1ncc(C(=O)OCc2ccc(Cl)cc2)c2nc(-c3ccco3)nn12
InChIKey: PRAKMCYPZSLRMB-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 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 383.8, ALogP 3.44, HBA 8, HBD 1, PSA 94.55, QED 0.53
Compound (SMILES): CCNC(=O)c1nc2ccc(-c3ccccc3)cn2c1CN1CCOCC1
InChIKey: WYUZYYZHYYWOQB-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 364.45, ALogP 2.58, HBA 5, HBD 1, PSA 58.87, QED 0.76
Compound (SMILES): O=c1cc(Sc2cccc(-c3cccc(F)c3)c2)[nH]c(=O)n1O
InChIKey: AAYAGLDVWRKOPN-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 330.34, ALogP 2.73, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): C=C(CN1CCOCC1)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCCCC2)c1.O=C(O)C(F)(F)F
InChIKey: JCJHSTHVWWQSIR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 417.51, ALogP 3.84, HBA 5, HBD 2, PSA 94.04, QED 0.74
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCn4ncnc4C3)n2c1)S(C)(=O)=O
InChIKey: WKIQWOKCBHAQDN-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 471.97, ALogP 2.66, HBA 8, HBD 0, PSA 88.63, QED 0.44
Compound (SMILES): Cc1ccsc1C(=O)O
InChIKey: IFLKEBSJTZGCJG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 142.18, ALogP 1.75, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): COCCN/C(=C1/N=CN(CCOC)C1=O)c1cc2ccccc2[nH]1
InChIKey: LKWCDFYFGVYQFS-WUKNDPDISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 342.4, ALogP 1.59, HBA 5, HBD 2, PSA 78.95, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: RZDZEQCYALBHCH-GUDMGOKTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 3784.23
Compound (SMILES): COc1ccc(-c2nc(C)ccc2OCc2cccc(C)n2)cc1
InChIKey: LFSKFGDMULRCHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.39, ALogP 4.35, HBA 4, HBD 0, PSA 44.24, QED 0.7
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(C(=O)O)cc2)C(=O)N1c1ccccc1O
InChIKey: RYJCPGCZYPWNCC-RRZDCZAYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.44, ALogP 3.98, HBA 5, HBD 2, PSA 90.2, QED 0.76