lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCCc4ccccc4)cc3)ncnc2c1
InChIKey: MKEYKLJJTYBXPA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 427.51, ALogP 4.85, HBA 5, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCn3cc(CCCCN4CC[C@@]56C=C[C@H](O)C[C@@H]5Oc5c(OC)ccc(c56)C4)nn3)c2c1
InChIKey: GRGRSPYUJIFMHC-AEOVLEPASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 668.84, ALogP 4.85, HBA 9, HBD 3, PSA 126.76, QED 0.12
Compound (SMILES): CC1(C)C[C@@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC[C@H]1O
InChIKey: VDRCTDRTPPONJY-MAUKXSAKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.45, ALogP 4.33, HBA 6, HBD 3, PSA 93.86, QED 0.67
Compound (SMILES): O=c1[nH]c2c(OCCNCc3ccccc3)cccc2n1Cc1ccccc1
InChIKey: ANHGJPIQEGVWNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 373.46, ALogP 3.55, HBA 4, HBD 2, PSA 59.05, QED 0.46
Compound (SMILES): COC(=O)/C(=N\Nc1ccccc1)C(=O)C(F)(F)F
InChIKey: WWZILGNFFPBJFT-PXNMLYILSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 274.2, ALogP 1.76, HBA 5, HBD 1, PSA 67.76, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)OCc2ccncc2)cc1
InChIKey: HJGCWXHLLARFNQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)c(F)c1
InChIKey: YWGJBRYPUNDFFF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency, of a present HDACI with respect to inhibiting the activity of an HDAC is measured by an IC50 value. The quantitative IC50 value indicates the concentration of a particular compound that is needed to inhibit the activity of an enzyme by 50% in vitro. Stated alternatively, the IC50 value is the half maximal (50%) inhibitory concentration of a compound tested using a specific enzyme, e.g., HDAC, of interest. The smaller the IC50 value, the more potent the inhibiting action of the compound because a lower concentration of the compound is needed to inhibit enzyme activity by 50%.In preferred embodiments, a present HDACI inhibits HDAC enzymatic activity by about at least 50%, preferably at least about 75%, at least 90%, at least 95%, or at least 99%.Compounds of the present invention were tested for IC50 values against both HDAC6 and HDAC1. In some embodiments, a present compound also was tested against HDAC1, 2, 3, 4, 5, 8, 10, and 11. The tested compounds showed a range of IC50 values vs. HDAC6 of about 1 nm to greater than 30 μm, and a range of IC50 values vs. HDAC1 of about 91 nm to greater than 30 μm. Therefore, in some embodiments, a present HDACI is a selective HDAC6 inhibitor which, because of a low affinity for other HDAC isozymes, e.g., HDAC1, give rise to fewer side effects than compounds that are non-selective HDAC inhibitors.In some embodiments, the present HDACIs interact with and reduce the activity of all histone deacetylases in a cell. In some preferred embodiments, the present HDACIs interact with and reduce the activity of fewer than all histone deacetylases in the cell. In certain preferred embodiments, the present HDACIs interact with and reduce the activity of one histone deacetylase (e.g., HDAC-6), but do not substantially interact with or reduce the activities of other histone deacetylases (e.g., HDAC-1, HDAC-2, HDAC-3, HDAC-4, HDAC-5, HDAC-7, HDAC-8, HDAC-9, HDAC-10, and HDAC-11).
Measurement: IC50 = 21150 nM (pChEMBL 4.670000076293945)
Descriptors: MW 334.78, ALogP 3.55, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCCC2)ccc1OCc1ccccc1
InChIKey: HWDNEPZKIPZPMZ-ZRDIBKRKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 65090 nM (pChEMBL 4.190000057220459)
Descriptors: MW 337.42, ALogP 3.91, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1cc(-c2ccnc3[nH]c(-c4cnn(C)c4)nc23)ccc1CNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: GMMDLUVGCVNIFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 478.6, ALogP 5.56, HBA 5, HBD 2, PSA 88.49, QED 0.35
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3cc(Nc4cccc(N5CCOCC5)c4)ncn3)c(F)c2)CC1
InChIKey: YQWDUHHSOFHISA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 110.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 586.6, ALogP 5.48, HBA 8, HBD 3, PSA 117.71, QED 0.22
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N[C@H]3C[C@@H](N=C=S)C3)cn2)cc1
InChIKey: UZIRQHSFYNCKNL-BETUJISGSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of Test Compounds NAAA Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid, was developed. For three point concentration inhibition assays with hNAAA the following procedure was used. Purified activated NAAA (final concentration of 0.25 μg/mL) was incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples were allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction was allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity was calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 340.41, ALogP 2.52, HBA 6, HBD 1, PSA 76.47, QED 0.67
Compound (SMILES): O=C(CCCc1cccs1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nnn[nH]1
InChIKey: DAQMUPRZRXTYRW-GJZGRUSLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 388.5, ALogP 1.94, HBA 6, HBD 1, PSA 95.08, QED 0.82
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCCCCC(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1
InChIKey: CJABJKHMLIRNNF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 13.86 nM (pChEMBL 7.860000133514404)
Descriptors: MW 869.98, ALogP 5.3, HBA 13, HBD 4, PSA 231.11, QED 0.07
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)C2CC2)nc1-c1cnn(C(C)C)c1
InChIKey: WMCFPFONXNCULT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 438.56, ALogP 3.83, HBA 7, HBD 1, PSA 93.01, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: ZQTIVTBIQLGVTK-XOTSFMJLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 2192.48
Compound (SMILES): COc1c(-c2cc(Cl)ccc2Cl)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: BRXLMIGEMGUUNT-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 13330 nM (pChEMBL 4.880000114440918)
Descriptors: MW 534.39, ALogP 6.39, HBA 4, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)nc(OC3CCN(C)CC3)nc12
InChIKey: BWJDMRPMFRWAOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1071.9 nM (pChEMBL 5.96999979019165)
Descriptors: MW 380.5, ALogP 3.33, HBA 7, HBD 1, PSA 67.58, QED 0.71
Compound (SMILES): CCCCCOc1ccc(-c2nnn(C[C@H](N)CC(=O)O)n2)cc1
InChIKey: UBJBMJVCOROOEO-CYBMUJFWSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 333.39, ALogP 1.71, HBA 7, HBD 2, PSA 116.15, QED 0.64
Compound (SMILES): O=C1Cc2cccc(c2)OCCC/C=C/CCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
InChIKey: RZSOYCKNVICQDK-OWOJBTEDSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 632.81, ALogP 6.21, HBA 10, HBD 2, PSA 128.22, QED 0.22
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)NC6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UMBXESINEDCVJZ-RASZWPTLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 867.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 512.82, ALogP 7.69, HBA 3, HBD 2, PSA 64.35, QED 0.41
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CCC2)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: VGZXKUIFMJPDHM-SANMLTNESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 673.1, ALogP 5.79, HBA 7, HBD 6, PSA 178.44, QED 0.1
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N(C)CCCOc1cnccn1
InChIKey: FGTOSFHBBXPAMV-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 325.39, ALogP 0.91, HBA 6, HBD 1, PSA 101.07, QED 0.76
Compound (SMILES): Cn1cc2ccc(Nc3n[nH]c4cc(-c5cnn(CC(=O)Nc6ccc(Cl)c(C(F)(F)F)c6)c5)ccc34)cc2n1
InChIKey: JZNXTZBAIOKDOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 564.96, ALogP 6.37, HBA 7, HBD 3, PSA 105.45, QED 0.22
Compound (SMILES): Cc1cccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIKey: KPULSQQTOLRHKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.53, ALogP 4.36, HBA 5, HBD 1, PSA 60.33, QED 0.43
Compound (SMILES): Cc1cc(-c2nc3c(Cl)cc(OCCNS(=O)(=O)c4ccc(Cl)cc4Cl)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: UWAHKTMJFQUAFV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 609.94, ALogP 5.84, HBA 8, HBD 1, PSA 103.18, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3c(F)cccc3N3CCCCC3)nn2)cc1
InChIKey: AVZRORVMYDQBHY-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 426.52, ALogP 4.38, HBA 5, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(C(=O)c1nccs1)CC2
InChIKey: MABMKKXEACIJJC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.53, ALogP 4.62, HBA 5, HBD 1, PSA 67.45, QED 0.5
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=C(O)CO
InChIKey: PUJRSMGLGLJTCO-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(N3CCC(F)(F)CC3)c2cc1OC
InChIKey: KKUZNVHIUOXEIQ-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 using HA-tagged GTP-preloaded NRAS as substrate incubated for 0-40 mins and measured by ADP-Glo assay
Measurement: IC50 = 57.12 nM (pChEMBL 7.239999771118164)
Descriptors: MW 407.47, ALogP 2.63, HBA 7, HBD 0, PSA 53.96, QED 0.77
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MILMBUGIRVHCJC-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 550.97, ALogP 4.5, HBA 6, HBD 4, PSA 133.55, QED 0.23
Compound (SMILES): C=CCc1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)oc(=O)c2ccccc12
InChIKey: JGLMXLANMGYYRQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.49, ALogP 4.99, HBA 4, HBD 1, PSA 76.38, QED 0.45
Compound (SMILES): CCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: WAPQUQFEOPBULC-YOMUDNKVSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 532.69, ALogP 3.51, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): COc1ccn(-c2ccc(N3CCN(CCCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIKey: WKFGRPZNHZHBDB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 5.45 nM (pChEMBL 8.260000228881836)
Descriptors: MW 495.63, ALogP 4.73, HBA 6, HBD 1, PSA 77.29, QED 0.34
Compound (SMILES): O=C1C=CC(=O)c2cc(OCc3ccccc3)ccc21
InChIKey: ZGMZDHPJQTUAHL-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of DNA topoisomerase 1 (unknown origin)
Measurement: IC50 = 53660 nM (pChEMBL 4.269999980926514)
Descriptors: MW 264.28, ALogP 3.2, HBA 3, HBD 0, PSA 43.37, QED 0.85
Compound (SMILES): N#Cc1cccc(C(=O)NCc2ccccc2CN2CCc3cc(O)c(O)cc3C2)c1
InChIKey: WRUNDYWPHKJEIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.48, ALogP 3.46, HBA 5, HBD 3, PSA 96.59, QED 0.56
Compound (SMILES): Cc1cc2occ(-c3nc(-c4ccccc4)c(-c4ccccc4)n3-c3ccc(Br)cc3)c(=O)c2cc1Cl
InChIKey: GYTSSGSPWNEDLL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2 alpha in human A498 cells assessed as decrease in relaxation of supercoiled DNA at 10 uM
Measurement: IC50 = 17120 nM (pChEMBL 4.769999980926514)
Descriptors: MW 567.87, ALogP 8.7, HBA 4, HBD 0, PSA 48.03, QED 0.21
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: QEJNJIFNEZVYAP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 260.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 618.75, ALogP 6.06, HBA 6, HBD 3, PSA 133.24, QED 0.19
Compound (SMILES): CC(C)C(/C=C1\CCNC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: SYAXGJOJMZPSRW-GHRIWEEISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 390.46, ALogP 4.52, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(Cc3cc(F)cc(F)c3)C4(C)C)cc2)CC1
InChIKey: XHKNPVMZBCKSLF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human intracellular domain of TRKA expressed in Sf9 cells incubated for 1 hr by HTRF method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 480.56, ALogP 3.94, HBA 5, HBD 2, PSA 67.5, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)NC(Cc3ccc(Cl)cc3)(c3ccccc3)C2=O)cc1
InChIKey: AIGNSJPSTQRDKP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 449.89, ALogP 3.65, HBA 4, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2cncnc2OCC(F)F)ncc1C#N
InChIKey: RRGJUOHIDUNWCQ-OLZOCXBDSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 405.41, ALogP 1.97, HBA 9, HBD 3, PSA 128.87, QED 0.6
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)F
InChIKey: UKFMOENKRGSXCW-YVLHZVERSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 284.26, ALogP 2.16, HBA 5, HBD 1, PSA 67.76, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIKey: IGAWOBRNOXIXQL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.28, ALogP 1.89, HBA 7, HBD 1, PSA 107.88, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(CCCO)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: JDIUWBNSCKRRRL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 567.47, ALogP 6.72, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): COc1nc(C2=NOCC(c3cccc(C(F)(F)F)c3)N2)ccc1-n1cnc(C)c1
InChIKey: WQHGNDCJPKPPOL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 417.39, ALogP 3.63, HBA 7, HBD 1, PSA 73.56, QED 0.7
Compound (SMILES): COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C)c4)c(=O)n3c2)c1
InChIKey: ZIOOUZZEELZRDJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 421.46, ALogP 2.24, HBA 9, HBD 1, PSA 94.12, QED 0.49
Compound (SMILES): CCn1ncc2c(F)cc(-c3ccc(C(CC)(CC)c4nncn4C)c(=O)[nH]3)cc21
InChIKey: ORDJBPXXNPFJIB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 408.48, ALogP 3.79, HBA 6, HBD 1, PSA 81.39, QED 0.53
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nc(Cl)nc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: YPKJDXKTEWTKIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.18, ALogP 5.49, HBA 5, HBD 1, PSA 59.93, QED 0.63
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nccn5c4)n3)cc2oc1=O
InChIKey: XVSSUIHCKLQWKZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 482.5, ALogP 3.68, HBA 10, HBD 1, PSA 114.86, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: ZDNCEIGKANZROS-SKXFTCKDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B-NS3 protease using Abz-Nle-Lys-Arg-Arg-Ser-Tyr(3-NO2)-NH2 as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured for 15 mins by FRET assay relative to control
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 783.97, ALogP 2.65, HBA 8, HBD 9, PSA 256.64, QED 0.04
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C5CCN(C(C)=O)CC5)c4)c(=O)n3c2)c1
InChIKey: LKLGYFLWZSUAND-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 573.7, ALogP 3.89, HBA 10, HBD 1, PSA 106.23, QED 0.3
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2cccc(F)c2F)CC1
InChIKey: XWTPVIIZTMXFJC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 441.44, ALogP 5.03, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=C(O)CCC(=O)O
InChIKey: QMBVNVCARHHAAW-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): Cn1nc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2CCCO)c2ccccc2c1=O
InChIKey: CNUYNTXJWXSAFC-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.44, ALogP 3.54, HBA 9, HBD 2, PSA 114.93, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3ccccc13)N(C(=O)C(F)(F)F)CC2
InChIKey: YRXHBVUGBAVDED-SFHVURJKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.42, ALogP 4.42, HBA 3, HBD 1, PSA 54.56, QED 0.68
Compound (SMILES): COc1cccc(N2CCN(CCCOc3ccccc3C(N)=O)CC2)c1
InChIKey: PCICZYJUARQNOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 369.47, ALogP 2.39, HBA 5, HBD 1, PSA 68.03, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3cc(C(=O)NCC4CCNCC4)[nH]c3c2)cc1
InChIKey: LTFNBFZRZBRYTM-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 389.54, ALogP 4.86, HBA 2, HBD 3, PSA 56.92, QED 0.6
Compound (SMILES): CC(C)C(c1ncco1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: QXJPSMHEPDTSJG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 362.4, ALogP 5.11, HBA 3, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): C=C(C)[C@H](O)CCC(=C)[C@H](O)CC[C@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1
InChIKey: ATYPJVBGJVMRMR-PNCHPQGNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured for 10 mins by absorbance based analysis
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 402.49, ALogP 3.98, HBA 5, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): COc1ccc2sc(=S)[nH]c2c1
InChIKey: JDPITNFDYXOKRM-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 197.28, ALogP 2.97, HBA 3, HBD 1, PSA 25.02, QED 0.71
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C)n1)CN(C)CC2
InChIKey: DKEHSCYSYLGSJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 418.5, ALogP 3.37, HBA 7, HBD 3, PSA 105.4, QED 0.56
Compound (SMILES): CNC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccc(C(C)C)cc1
InChIKey: OVTMYGNGUMISIX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.45, ALogP 2.32, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CCc1cc(-c2nc3c(Cl)cc(OC)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: DUWRZIFULVNPGV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.88, ALogP 4.43, HBA 6, HBD 0, PSA 57.01, QED 0.52
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)nc3)C2=S)cc1Cl
InChIKey: ZXSHKSIAPKOCNB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 468.97, ALogP 3.19, HBA 7, HBD 1, PSA 94.38, QED 0.68
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3CCOC3)cc2)cc1
InChIKey: LJXYIMZGMBURHN-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 444.58, ALogP 4.15, HBA 6, HBD 2, PSA 82.29, QED 0.57
Compound (SMILES): CN(C)c1ncnc(-c2cnn3ncccc23)n1
InChIKey: PGYZOYQLDNJEFU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 241.26, ALogP 0.65, HBA 7, HBD 0, PSA 72.1, QED 0.66
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc(Cc2ccccc2)n1
InChIKey: QEPZFLZVHFIDCF-LRDDRELGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.4, ALogP 2.17, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CCCCCCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: PVTBYHYPWZSJAF-VMKDXUQRSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 658.93, ALogP 7.02, HBA 5, HBD 2, PSA 90.98, QED 0.13
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4c(C)cc(S(C)(=N)=O)cc4N)ncc3c2)c1Cl
InChIKey: MHLIMAUYWXUIEC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 532.45, ALogP 6.29, HBA 8, HBD 3, PSA 123.21, QED 0.25
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)C3CC3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: RGZUNRLNIINAOD-NMHALSJOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 394.43, ALogP 4.47, HBA 5, HBD 1, PSA 90.7, QED 0.41
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NXFJDIPRFJANKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.49, ALogP 3.06, HBA 5, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5F)cc4)[nH]c23)C1
InChIKey: SOCVOJXCERWEFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 457.47, ALogP 3.31, HBA 5, HBD 2, PSA 105.72, QED 0.45
Compound (SMILES): CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccn1
InChIKey: WNWQYZJEBKIGQP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 405.48, ALogP 3.4, HBA 8, HBD 0, PSA 74.83, QED 0.37
Compound (SMILES): COC(=O)c1cccc(COc2ccc(Cl)cc2C)n1
InChIKey: ACZABWBNHLOKOC-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 291.73, ALogP 3.41, HBA 4, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccccc2)c1
InChIKey: WVUIEQVUCUTHCK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.34, ALogP 3.6, HBA 4, HBD 2, PSA 72.94, QED 0.75
Compound (SMILES): Cn1c(CNc2ccc3sncc3c2)nc(Cl)c1Cl
InChIKey: BBJYAZLSCYTILQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 313.21, ALogP 3.95, HBA 5, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)c2cn(C(C)C)c(=O)n(-c3ccc(F)cc3)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: YNFNZIXUOBIIJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 554.58, ALogP 4.87, HBA 9, HBD 1, PSA 113.04, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(OC(=O)N2CCc3c(cnn3-c3cccc(F)c3)C2)CC1
InChIKey: WSMRPJONOSBFAO-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 444.51, ALogP 3.91, HBA 6, HBD 0, PSA 76.9, QED 0.7
Compound (SMILES): COc1nc(C2=NOC(C)(C)C(c3ccccc3)N2)ccc1-n1cnc(C)c1
InChIKey: UGNIANFDZCOWOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.45, ALogP 3.39, HBA 7, HBD 1, PSA 73.56, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2Cl)c1
InChIKey: IXVQMXXRQZSYJR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.25, ALogP 5.03, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): CCc1c(S(=O)(=O)c2ccc(C)cc2)c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c1C(=O)O
InChIKey: BSVFLUAJSVDNAE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 504.05, ALogP 5.94, HBA 5, HBD 1, PSA 85.6, QED 0.37
Compound (SMILES): COC(=O)/C(=N\Nc1ccc(OC)cc1)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: IHRHACRFXNFJBN-AQHIEDMUSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 404.24, ALogP 3.04, HBA 6, HBD 1, PSA 76.99, QED 0.25
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)ncc1Cl
InChIKey: RBYNLDMNBXNZMS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by addition of substrate and trypsin measured by flourescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 589.12, ALogP 4.99, HBA 9, HBD 5, PSA 162.41, QED 0.1
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[C@@]23C(=O)N(C)c2ccccc23)c1[N+](=O)[O-]
InChIKey: URHJFTIQDOHZKG-IMLKGASGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.42, ALogP 4.16, HBA 6, HBD 1, PSA 101.51, QED 0.45
Compound (SMILES): CN(C)CC1(COc2nc3c(c(N4CC5CCC(C4)N5)n2)CCN(c2cc(O)cc4cccc(I)c24)C3)CC1
InChIKey: LMVKPNYMHIQISO-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant his-tagged KRAS G12D mutant (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of GDP-GTP exchange rate in presence of recombinant SOS1/GMPPNP incubated for 1 hr by BODIPY fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 640.57, ALogP 4.16, HBA 8, HBD 2, PSA 76.99, QED 0.37
Compound (SMILES): CNC(=O)c1ccc(CCNc2ncnc3ccc(C#N)cc23)cc1
InChIKey: SHPYROLQIGKYOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human HT1080 cells assessed as inhibition of IPTG-induced CMV-GFP expression by Hoechst 33342 staining-based fluorescence assay
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 331.38, ALogP 2.52, HBA 5, HBD 2, PSA 90.7, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCc3cc(Nc4ncc(F)c(-c5cnn(CCC#N)c5)n4)ccc32)cc1
InChIKey: YPCHIACHOJRUKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 509.59, ALogP 5.64, HBA 7, HBD 1, PSA 99.73, QED 0.36
Compound (SMILES): Nc1ccccc1-c1nnc(S)[nH]1
InChIKey: ZDDFXJUKACZJTP-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2584.51 nM (pChEMBL 5.590000152587891)
Descriptors: MW 192.25, ALogP 1.34, HBA 4, HBD 3, PSA 67.59, QED 0.47