lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: RBFMCJMIEVSALT-FMIVXFBMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 366.48, ALogP 3.83, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: HDAJDNHIBCDLQF-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) after 45 mins by IMAP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 587.69, ALogP 3.69, HBA 8, HBD 2, PSA 123.24, QED 0.3
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]c(=O)[nH]c3c2)c([N+](=O)[O-])c1
InChIKey: XPRPKOIHGXKBLK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.26, ALogP 2.38, HBA 5, HBD 3, PSA 127.61, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Br)cc4)C(C)C)ccc3C2)cc1
InChIKey: SKZXSSPANHQDHW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: Ki = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 584.58, ALogP 5.14, HBA 4, HBD 1, PSA 69.72, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)(C)C)ccc3C2)cc1
InChIKey: ZBSXODYSHLNGMN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: Ki = 1749 nM (pChEMBL 5.760000228881836)
Descriptors: MW 519.71, ALogP 4.77, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Cl)cc4)C(C)(C)C)ccc3C2)cc1
InChIKey: TUEDGBXWMGGZLJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 554.16, ALogP 5.43, HBA 4, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): CN(C)CC(=O)N1CCC(n2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)cn2)CC1
InChIKey: VUJHDNKSYDQSOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 446.52, ALogP 1.38, HBA 10, HBD 1, PSA 123.88, QED 0.49
Compound (SMILES): CN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1
InChIKey: PISLKDKFKGFUHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 461.53, ALogP 0.86, HBA 11, HBD 1, PSA 136.77, QED 0.46
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: ZIRMKCLZUOCUSC-DHIUTWEWSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 containing BD1 bromodomains (unknown origin) by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 511.65, ALogP 2.59, HBA 8, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
InChIKey: DQJOFVKRLCBKNO-QZTJIDSGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 370.5, ALogP 2.97, HBA 5, HBD 3, PSA 79.04, QED 0.75
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: NRTOKNHDXZZHCJ-DNQXCXABSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to BAZ2B in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 461.61, ALogP 4.34, HBA 6, HBD 3, PSA 91.93, QED 0.51
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O
InChIKey: WQRNWMZRQPJCMQ-IAGOWNOFSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 372.47, ALogP 1.82, HBA 6, HBD 3, PSA 88.27, QED 0.74
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
InChIKey: IMRGYBMGTASFSC-IAGOWNOFSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.54, ALogP 1.22, HBA 7, HBD 3, PSA 113.18, QED 0.67
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 (unknown origin) by BROMOscan panel based assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CCCCCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: HJBMFBWLCUPWEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human N-terminal FLAG/His-tagged KDM5B (2 to 751 residues) expressed in baculovirus infected Sf9 insect cells using H3(1-21)K4(Me3)-GGK(Biotin)/2-OG as substrate measured after 1 hr by Alphalisa assay
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CCN1C(=O)CNc2ncc(-c3ccc(-c4nc[nH]n4)nc3C)nc21
InChIKey: GMYLVKUGJMYTFB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 336.36, ALogP 1.41, HBA 7, HBD 2, PSA 112.58, QED 0.74
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN(C)Cc3ccccc3)cc2oc1=O
InChIKey: RNIDTYKTGPWKIQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by spectrophotometric Ellman's method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.47, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCNCc3ccccc3)cc2oc1=O.Cl
InChIKey: PYWSNNOUDNPDGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by spectrophotometric Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.47, ALogP 4.75, HBA 4, HBD 1, PSA 51.47, QED 0.44
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCCN(C)Cc3ccccc3)cc2oc1=O
InChIKey: QGRBYVLSFDOHSR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by spectrophotometric Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 393.53, ALogP 5.48, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): CCN(CCCCCCOc1ccc2c(C)c(C)c(=O)oc2c1)Cc1ccccc1.Cl
InChIKey: OBKRRCVVXDEWRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by spectrophotometric Ellman's method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 407.55, ALogP 5.87, HBA 4, HBD 0, PSA 42.68, QED 0.29
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1.Cl
InChIKey: BNTJFASFUKYXFU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 415.49, ALogP 4.5, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
InChIKey: BAILAIZRWKFZJT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plates using a Biotek Gen5 microplate reader. Purified NOSs used in this study, rat nNOS, human nNOS, murine macrophage iNOS, bovine eNOS, and human eNOS, are recombinant enzymes, expressed in E. coli and purified by reported procedures.37-39 For rat and human nNOS, bovine and human eNOS, the assays were performed at 37° C. in 100 mM HEPES buffer with 10% glycerol (pH 7.4) in the presence of 10/M L-arginine and tetrahydrobiopterin, 100 μM NADPH, 0.83 mM CaCl2, 320 units/mL of calmodulin, and 3 μM human oxyhemoglobin. For iNOS, the assay was performed at 37° C. in HEPES buffer in the presence of L-arginine and cofactors (NADPH, H4B, and human oxyhemoglobin). For all the assays, NO production was read by monitoring the absorbance at 401 nm, and kinetic readouts were recorded for 6 min. The inhibition constants (K,) for all NOSs were calculated from the IC50 values and Km (human nNOS: 1.6 M; rat nNOS: 1.3 μM; murine iNOS: 8.2 μM; bovine eNOS: 1.7 μM; human eNOS: 3.9 μM)40 using the Cheng-Prusoff equation: Ki=IC50/(1+[S]/Km).41
Measurement: Ki = 5006 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.42, ALogP 1.81, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)F)cn4)sc3C2)n1
InChIKey: IAIPAOKEDSWUEQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using ATP and polyE4Y substrate by radiometric assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 464.5, ALogP 2.33, HBA 9, HBD 2, PSA 110.09, QED 0.53
Compound (SMILES): COc1cc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)F)cn4)sc3C2)cnc1Cl
InChIKey: MFASFQBUVZVOCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using ATP and polyE4Y substrate by radiometric assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 497.96, ALogP 3.59, HBA 8, HBD 2, PSA 97.2, QED 0.46
Compound (SMILES): Nc1nonc1C(=O)N/N=C1/c2ccccc2-c2nc3nonc3nc21
InChIKey: KLSWJENGNAPRTN-LSCVHKIXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 349.27, ALogP 0.14, HBA 11, HBD 2, PSA 171.1, QED 0.42
Compound (SMILES): CN1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)cc(-c5ccc(Cl)cc5)cc4c3c2)CC1
InChIKey: DZUSPKFBRQRYNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 446.94, ALogP 4.13, HBA 3, HBD 2, PSA 82.43, QED 0.5
Compound (SMILES): Cl.O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1
InChIKey: KZRCYRFDOFTBHY-BTQNPOSSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Competitive inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.91, ALogP 3.34, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): CCCN(CCNC(=O)/N=N/c1cc(F)c(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: WWZCKJOSLFFMMU-CYYJNZCTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 404.44, ALogP 4.78, HBA 3, HBD 1, PSA 57.06, QED 0.53
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(Cl)cccc3c12
InChIKey: ABRIIMZXUFHPCH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 296.71, ALogP 4.22, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(Br)cccc3c12
InChIKey: PCUWPDUAQBAWHT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.16, ALogP 4.33, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(F)c3[nH]c21
InChIKey: UWOGNCRXEQLSQQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.28, ALogP 3.72, HBA 3, HBD 2, PSA 75.21, QED 0.59
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Cl)c3[nH]c21
InChIKey: WXMYTQDKBPDSSR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.74, ALogP 4.23, HBA 3, HBD 2, PSA 75.21, QED 0.58
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Br)c3[nH]c21
InChIKey: ARYGGCNDASPYNG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 4.34, HBA 3, HBD 2, PSA 75.21, QED 0.55
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(I)c3[nH]c21
InChIKey: NNSGCMOBDRALMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.19, ALogP 4.18, HBA 3, HBD 2, PSA 75.21, QED 0.48
Compound (SMILES): CCOc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Cl)c3[nH]c21
InChIKey: GZABGNNMQYCDLS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.77, ALogP 4.62, HBA 3, HBD 2, PSA 75.21, QED 0.57
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(F)cccc3c12
InChIKey: REHULOMJRMEOTO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.15, ALogP 4.31, HBA 2, HBD 2, PSA 65.98, QED 0.46
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(Cl)cccc3c12
InChIKey: WGBRJADREQKUMW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.61, ALogP 4.83, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(Br)cccc3c12
InChIKey: WYQPGNJIFZHADC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.06, ALogP 4.93, HBA 2, HBD 2, PSA 65.98, QED 0.39
Compound (SMILES): COc1cccc(-c2ccc3nc(C(=O)O)c4c5cccc(Cl)c5[nH]c4c3c2)c1
InChIKey: VCFPJHJKTXRDGD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.84, ALogP 5.9, HBA 3, HBD 2, PSA 75.21, QED 0.39
Compound (SMILES): Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncc(C2CC2)cc1F
InChIKey: JNAABFZPXJJMPX-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: GPCRScan assay: inhibition of Beta3
Measurement: Ki = 5237.21 nM (pChEMBL 5.28000020980835)
Descriptors: MW 403.4, ALogP 5.45, HBA 5, HBD 0, PSA 49.17, QED 0.55
Compound (SMILES): O=C(O)c1nc2cccnc2c2[nH]c3c(Br)cccc3c12
InChIKey: MUVCSDSMBYPVGX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.15, ALogP 3.73, HBA 3, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1
InChIKey: HPIUHDCRVYDAEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in HEK293 cells by IonWorks Quattro selectivity assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 330.6, ALogP 3.65, HBA 3, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(OC)cn3)CCCCC2)cc1
InChIKey: JAXBSUHCBCRGPW-NDEPHWFRSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in human HL60 cells assessed as induction of calcium mobilization
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 555.68, ALogP 5.33, HBA 5, HBD 4, PSA 117.37, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2ccc(F)cc2)CC1
InChIKey: HLWTUGVLYCATKY-OCEACIFDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 413.5, ALogP 4.23, HBA 5, HBD 1, PSA 69.53, QED 0.52
Compound (SMILES): CCCN(CCCCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: JSGNRGPOORCANZ-SDNWHVSQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.53, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)/N=N/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: VLVNADWTXMPIOQ-CYYJNZCTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.51, ALogP 5.28, HBA 3, HBD 1, PSA 57.06, QED 0.46
Compound (SMILES): CCCN(CCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: RBFMCJMIEVSALT-FMIVXFBMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 366.48, ALogP 3.83, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: HDAJDNHIBCDLQF-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) after 45 mins by IMAP assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 587.69, ALogP 3.69, HBA 8, HBD 2, PSA 123.24, QED 0.3
Compound (SMILES): CN(C)CC(=O)N1CCC(n2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)cn2)CC1
InChIKey: VUJHDNKSYDQSOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.52, ALogP 1.38, HBA 10, HBD 1, PSA 123.88, QED 0.49
Compound (SMILES): CN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1
InChIKey: PISLKDKFKGFUHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.53, ALogP 0.86, HBA 11, HBD 1, PSA 136.77, QED 0.46
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: ZIRMKCLZUOCUSC-DHIUTWEWSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 containing BD1 bromodomains (unknown origin) by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 511.65, ALogP 2.59, HBA 8, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
InChIKey: DQJOFVKRLCBKNO-QZTJIDSGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 370.5, ALogP 2.97, HBA 5, HBD 3, PSA 79.04, QED 0.75
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: NRTOKNHDXZZHCJ-DNQXCXABSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to BPTF in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 461.61, ALogP 4.34, HBA 6, HBD 3, PSA 91.93, QED 0.51
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O
InChIKey: WQRNWMZRQPJCMQ-IAGOWNOFSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 372.47, ALogP 1.82, HBA 6, HBD 3, PSA 88.27, QED 0.74
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
InChIKey: IMRGYBMGTASFSC-IAGOWNOFSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.54, ALogP 1.22, HBA 7, HBD 3, PSA 113.18, QED 0.67
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 (unknown origin) by BROMOscan panel based assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CCCCCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: HJBMFBWLCUPWEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of full-length human N-terminal FLAG/His-tagged KDM5C (2 to 1560 residues) expressed in baculovirus infected Sf9 insect cells using H3(1-21)K4(Me3)-GGK(Biotin)/2-OG as substrate measured after 1 hr by Alphalisa assay
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CCN1C(=O)CNc2ncc(-c3ccc(-c4nc[nH]n4)nc3C)nc21
InChIKey: GMYLVKUGJMYTFB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 336.36, ALogP 1.41, HBA 7, HBD 2, PSA 112.58, QED 0.74
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCNCc3ccccc3)cc2oc1=O.Cl
InChIKey: PYWSNNOUDNPDGL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 365.47, ALogP 4.75, HBA 4, HBD 1, PSA 51.47, QED 0.44
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCCN(C)Cc3ccccc3)cc2oc1=O
InChIKey: QGRBYVLSFDOHSR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 393.53, ALogP 5.48, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1.Cl
InChIKey: BNTJFASFUKYXFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed type inhibition of electric eel AChE by Lineweaver-Burk plot
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 415.49, ALogP 4.5, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)F)cn4)sc3C2)n1
InChIKey: IAIPAOKEDSWUEQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK (unknown origin) using ATP and PPLSQEAFADLWKKK substrate by radiometric peptide assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 464.5, ALogP 2.33, HBA 9, HBD 2, PSA 110.09, QED 0.53
Compound (SMILES): COc1cc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)F)cn4)sc3C2)cnc1Cl
InChIKey: MFASFQBUVZVOCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using ATP and polyE4Y substrate by radiometric assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 497.96, ALogP 3.59, HBA 8, HBD 2, PSA 97.2, QED 0.46
Compound (SMILES): Nc1nonc1C(=O)N/N=C1/c2ccccc2-c2nc3nonc3nc21
InChIKey: KLSWJENGNAPRTN-LSCVHKIXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to beta catenin (unknown origin) assessed as inhibition constant by alpha screen assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.27, ALogP 0.14, HBA 11, HBD 2, PSA 171.1, QED 0.42
Compound (SMILES): Cl.O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1
InChIKey: KZRCYRFDOFTBHY-BTQNPOSSSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin) assessed as induction of CYP3A4
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.91, ALogP 3.34, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(Cl)cccc3c12
InChIKey: ABRIIMZXUFHPCH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.71, ALogP 4.22, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(Br)cccc3c12
InChIKey: PCUWPDUAQBAWHT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 341.16, ALogP 4.33, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(F)c3[nH]c21
InChIKey: UWOGNCRXEQLSQQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 310.28, ALogP 3.72, HBA 3, HBD 2, PSA 75.21, QED 0.59
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Cl)c3[nH]c21
InChIKey: WXMYTQDKBPDSSR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 326.74, ALogP 4.23, HBA 3, HBD 2, PSA 75.21, QED 0.58
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Br)c3[nH]c21
InChIKey: ARYGGCNDASPYNG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 371.19, ALogP 4.34, HBA 3, HBD 2, PSA 75.21, QED 0.55
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(I)c3[nH]c21
InChIKey: NNSGCMOBDRALMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 418.19, ALogP 4.18, HBA 3, HBD 2, PSA 75.21, QED 0.48
Compound (SMILES): CCOc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Cl)c3[nH]c21
InChIKey: GZABGNNMQYCDLS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant DYRK2 expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.77, ALogP 4.62, HBA 3, HBD 2, PSA 75.21, QED 0.57
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(F)cccc3c12
InChIKey: REHULOMJRMEOTO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.15, ALogP 4.31, HBA 2, HBD 2, PSA 65.98, QED 0.46
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(Cl)cccc3c12
InChIKey: WGBRJADREQKUMW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 422.61, ALogP 4.83, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(Br)cccc3c12
InChIKey: WYQPGNJIFZHADC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.06, ALogP 4.93, HBA 2, HBD 2, PSA 65.98, QED 0.39
Compound (SMILES): COc1cccc(-c2ccc3nc(C(=O)O)c4c5cccc(Cl)c5[nH]c4c3c2)c1
InChIKey: VCFPJHJKTXRDGD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.84, ALogP 5.9, HBA 3, HBD 2, PSA 75.21, QED 0.39
Compound (SMILES): Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncc(C2CC2)cc1F
InChIKey: JNAABFZPXJJMPX-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: GPCRScan assay: inhibition of Beta3
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 403.4, ALogP 5.45, HBA 5, HBD 0, PSA 49.17, QED 0.55
Compound (SMILES): O=C(O)c1nc2cccnc2c2[nH]c3c(Br)cccc3c12
InChIKey: MUVCSDSMBYPVGX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 342.15, ALogP 3.73, HBA 3, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1
InChIKey: HPIUHDCRVYDAEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by IonWorks Quattro selectivity assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.6, ALogP 3.65, HBA 3, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(OC)cn3)CCCCC2)cc1
InChIKey: JAXBSUHCBCRGPW-NDEPHWFRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human neutrophils assessed as induction of calcium mobilization
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 555.68, ALogP 5.33, HBA 5, HBD 4, PSA 117.37, QED 0.21
Compound (SMILES): CCCN(CCCCNC(=O)/N=N/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: VLVNADWTXMPIOQ-CYYJNZCTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Activation of wild type human dopamine D3 receptor expressed in HEK293 cells co-expressing GaqG66Di5- incubated for 120 mins by scintillation counting based myo-[3H]inositol phosphate accumulation assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 396.51, ALogP 5.28, HBA 3, HBD 1, PSA 57.06, QED 0.46
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: HDAJDNHIBCDLQF-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 587.69, ALogP 3.69, HBA 8, HBD 2, PSA 123.24, QED 0.3
Compound (SMILES): CN(C)CC(=O)N1CCC(n2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)cn2)CC1
InChIKey: VUJHDNKSYDQSOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of m-TOR (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 446.52, ALogP 1.38, HBA 10, HBD 1, PSA 123.88, QED 0.49
Compound (SMILES): CN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1
InChIKey: PISLKDKFKGFUHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of m-TOR (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 461.53, ALogP 0.86, HBA 11, HBD 1, PSA 136.77, QED 0.46
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: ZIRMKCLZUOCUSC-DHIUTWEWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 containing BD1 bromodomains (unknown origin) by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 511.65, ALogP 2.59, HBA 8, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
InChIKey: DQJOFVKRLCBKNO-QZTJIDSGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 370.5, ALogP 2.97, HBA 5, HBD 3, PSA 79.04, QED 0.75
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: NRTOKNHDXZZHCJ-DNQXCXABSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 461.61, ALogP 4.34, HBA 6, HBD 3, PSA 91.93, QED 0.51
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
InChIKey: IMRGYBMGTASFSC-IAGOWNOFSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 420.54, ALogP 1.22, HBA 7, HBD 3, PSA 113.18, QED 0.67
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to ATAD2B (unknown origin) by BROMOscan panel based assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CCCCCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: HJBMFBWLCUPWEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of C-terminal FLAG-tagged human KDM5A expressed in Sf9 cells pre-incubated for 4 hrs before substrate addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCCN(C)Cc3ccccc3)cc2oc1=O
InChIKey: QGRBYVLSFDOHSR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed type inhibition of electric eel AChE by Lineweaver-Burk plot
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.53, ALogP 5.48, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1.Cl
InChIKey: BNTJFASFUKYXFU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Tight binding inhibition of recombinant human MAO-B expressed in Pichia pastoris assessed as inhibition constant using benzylamine as substrate at 10 to 30 uM by morrison equation
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.49, ALogP 4.5, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): COc1cc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)F)cn4)sc3C2)cnc1Cl
InChIKey: MFASFQBUVZVOCJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using ATP and GSM peptide substrate by radiometric peptide assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 497.96, ALogP 3.59, HBA 8, HBD 2, PSA 97.2, QED 0.46
Compound (SMILES): Cl.O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1
InChIKey: KZRCYRFDOFTBHY-BTQNPOSSSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Activation of aryl hydrocarbon receptor (unknown origin) assessed as induction of CYP1A2 mRNA expression
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.91, ALogP 3.34, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(Cl)cccc3c12
InChIKey: ABRIIMZXUFHPCH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 296.71, ALogP 4.22, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(Br)cccc3c12
InChIKey: PCUWPDUAQBAWHT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 341.16, ALogP 4.33, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(F)c3[nH]c21
InChIKey: UWOGNCRXEQLSQQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.28, ALogP 3.72, HBA 3, HBD 2, PSA 75.21, QED 0.59