lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: JLNKZAOURVXTHS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) using E2 as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 376.83, ALogP 4.26, HBA 5, HBD 4, PSA 103.35, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: QGJOQSWDMMVMFK-SSEXGKCCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.64, ALogP 4.91, HBA 5, HBD 3, PSA 113.76, QED 0.24
Compound (SMILES): CNc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIKey: DXOYYFQRTPZDDN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: NR2B standard assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ¿EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 366.3, ALogP 2.42, HBA 8, HBD 1, PSA 86.98, QED 0.69
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)C(=O)NCCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: USXCTFPNDXZZAX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 627.63, ALogP 5.5, HBA 8, HBD 2, PSA 115.44, QED 0.26
Compound (SMILES): C[C@@H]1CCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FBURYRMHEHTVED-DTJUADOXSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 340.45, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)c1
InChIKey: KCHMTPHYMJFNEW-GFCCVEGCSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 422.49, ALogP 1.2, HBA 7, HBD 3, PSA 143.49, QED 0.37
Compound (SMILES): COc1cccc2sc3nncn3c12
InChIKey: GAZBYHNTJJLBRO-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 205.24, ALogP 1.95, HBA 5, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: AZQJBDNDDDGKPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition by Ellman's reagent based spectrophotometric analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 437.61, ALogP 4.98, HBA 4, HBD 2, PSA 71.09, QED 0.46
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: JAPWBQCQUOSIEM-OBKDMQGPSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to human recombinant carbonic anhydrase 5A assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 551.55, ALogP -0.81, HBA 13, HBD 1, PSA 208.73, QED 0.31
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCOc1ccc2c(c1)NC(=O)CC2)CC3
InChIKey: VBACXRLOMHPKDF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 406.48, ALogP 4.15, HBA 5, HBD 1, PSA 63.94, QED 0.62
Compound (SMILES): CN(C)Cc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(CCc4ccc(Cl)c(Cl)c4)c3n2)c1
InChIKey: QUXYZBGYVPTOLT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki >= 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.38, ALogP 3.5, HBA 6, HBD 2, PSA 109.9, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1)N2
InChIKey: YYSXDTCHPSPCCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 346.2 nM (pChEMBL 6.460000038146973)
Descriptors: MW 342.42, ALogP 2.87, HBA 4, HBD 3, PSA 92.42, QED 0.73
Compound (SMILES): CC(=O)N1CCC(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: MNURAJYDDKUJPK-RQXXJAGISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 484.52, ALogP -0.84, HBA 11, HBD 4, PSA 173.65, QED 0.37
Compound (SMILES): O=C1CC[C@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CN1
InChIKey: BEILWJKGWBDPRG-IUIMMGEKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4cccc(N)c4)cc3)O[C@]12C(=O)CO
InChIKey: MPEPSOPXQDGEHP-WWBNNTNKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 569.7, ALogP 4.46, HBA 7, HBD 3, PSA 119.08, QED 0.46
Compound (SMILES): NC12CC3CC(C1)CC(NCC(=O)N1Cc4ccc(F)cc4C1)(C3)C2
InChIKey: PPGFXSPTZPFRDZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.45, ALogP 2.31, HBA 3, HBD 2, PSA 58.36, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2oc1=O)C(=O)Nc1nccs1
InChIKey: RDEHXPGHWQYYKF-AWEZNQCLSA-N
Target: Heat shock 70 kDa protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P17066
Assay: Inhibition of HspA6 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.42, ALogP 2.64, HBA 6, HBD 2, PSA 101.3, QED 0.67
Compound (SMILES): CC([Se]Cc1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: GRFMCSXAMLDOGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 6993 nM (pChEMBL 5.159999847412109)
Descriptors: MW 391.38
Compound (SMILES): Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: MAYXLCLBDVEYAL-SFHVURJKSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 in live HEK293T cells expressing CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET assay
Measurement: Ki = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 475.57, ALogP 3.15, HBA 7, HBD 3, PSA 136.6, QED 0.58
Compound (SMILES): COC(=O)NCCc1c(C(O)c2ccc(F)cc2)[nH]c2ccc(OC)cc12
InChIKey: PYMNVBBLFVIMGE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Partial agonist activity at human melatonin MT2 receptor expressed in HEK293 cells co-transfected with Galphai9 chimera construct assessed as stimulation of inositol phosphate production by HTRF based assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 372.4, ALogP 3.3, HBA 4, HBD 3, PSA 83.58, QED 0.62
Compound (SMILES): Cc1ccc(OCc2ccc(CCC(=O)O)c(F)c2)c2c1CCC2
InChIKey: WXSLBPRABAFXAF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to human RXRgamma LBD and measured for 180 sec by ITC analysis
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 328.38, ALogP 4.22, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc3ncsc3c2)N=C1N[C@@H](COC)CC(C)C
InChIKey: ZHTZVZJNJGCSJO-GESOSKEOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 207.3 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.52, ALogP 3.51, HBA 6, HBD 1, PSA 66.82, QED 0.74
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)Sc1ccccc1
InChIKey: NFQUTFRPWQDRIQ-VKULXEKBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.63, ALogP 2.91, HBA 6, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(C(=O)O)cc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: SYAFXJONAPKFCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed type inhibition of electric eel AChE using acetylthiocholine iodide as substrate assessed as inhibition constant of second plot of slope preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method based double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 661.62, ALogP 7.19, HBA 10, HBD 2, PSA 138.21, QED 0.12
Compound (SMILES): COc1cccc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: MJRJZLPWTTYBFJ-RQXXJAGISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 465.47, ALogP 0.68, HBA 11, HBD 4, PSA 162.57, QED 0.33
Compound (SMILES): CCN1CCC[C@@H](Nc2ccc(-c3c(C)cc(C(F)(F)F)cc3O)nn2)C1
InChIKey: UVVZGYXCKGWWCC-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human THP-1 cells assessed as reduction in pam3CSK4 induced TNFalpha secretion incubated for 3 hrs by HTRF method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.41, ALogP 4.07, HBA 5, HBD 2, PSA 61.28, QED 0.84
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)c(F)c2)[C@H]1NC(C)=O
InChIKey: RGLDENUTELIXMK-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/California/04/2009 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 458.57, ALogP 4.34, HBA 4, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): COc1ccccc1Nc1cc(Nc2cccnn2)ncc1C(N)=O
InChIKey: YAHPRSMXTYPCCD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper technology
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 336.36, ALogP 2.47, HBA 7, HBD 3, PSA 115.05, QED 0.63
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(CN3CCN(Cc4ccc5c(c4)C=CN(C)C(=O)[C@@H]5C)CC3)ccc21
InChIKey: OGOHNIGBBSGMEG-FGZHOGPDSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human PBMC cells pretreated with compound for 30 mins followed by LPS-stimulation and measured after 10 mins by microplate analysis
Measurement: IC50 < 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 484.64, ALogP 4.1, HBA 4, HBD 0, PSA 47.1, QED 0.66
Compound (SMILES): Clc1ccc([C@@H]2C[C@H]2NCCC2(c3ccccn3)CCOC3(CCCC3)C2)cc1
InChIKey: PXLZPYQDTASRQC-JCVDRHSJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells assessed as Nb33 recruitment using coelenterazine as substrate incubated for 40 mins by BRET assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 410.99, ALogP 5.63, HBA 3, HBD 1, PSA 34.15, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: QYCDBUNREIVDJG-IXTBYRQNSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1974.38
Compound (SMILES): COc1cccc(-n2nc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)c1
InChIKey: JTCGIYYQCMFLBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 464.51, ALogP 3.23, HBA 7, HBD 3, PSA 141.23, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2cc(F)ccc2-c2ccccc2)CC1
InChIKey: PVMKVNICRVBAGQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D4.4 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): C[C@@H](Oc1ncccn1)c1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIKey: WGPIRIWUILWZNN-SECBINFHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: NR2B standard assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ¿EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 367.74, ALogP 3.45, HBA 7, HBD 0, PSA 74.95, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChIKey: JGRJVKVZQYCAHT-NYVOZVTQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 560.72, ALogP 2.56, HBA 7, HBD 4, PSA 142.7, QED 0.2
Compound (SMILES): Cc1cnc(Nc2ccc(OCCCCCCC(=O)NO)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: YJVWRVUQZNYKON-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 570.72, ALogP 5.18, HBA 9, HBD 5, PSA 154.57, QED 0.1
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOCC3)C2)cc1
InChIKey: FTHKWYNNHWIHAP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.46, ALogP 4.06, HBA 4, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3cccc(Cl)c3)n2)c1
InChIKey: MYQLYLVPBOSXDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NBIWQDNWQHQXFS-GESOSKEOSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 384.51, ALogP 3.04, HBA 6, HBD 3, PSA 86.61, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: RYUQDJFJKIZISW-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PTK2B (unknown origin) by FRET assay
Measurement: IC50 = 1331 nM (pChEMBL 5.880000114440918)
Descriptors: MW 457.97, ALogP 5.23, HBA 4, HBD 1, PSA 61.36, QED 0.46
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Sc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: KWPJXRHMANTYFB-OBKDMQGPSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to human recombinant carbonic anhydrase 5B assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 503.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 519.55, ALogP 0.51, HBA 12, HBD 1, PSA 174.59, QED 0.37
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(F)cc2)CC1)c1n[nH]c2ccccc12
InChIKey: XBLFSOZINOQZBU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human histamine H1 expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 395.48, ALogP 3.03, HBA 4, HBD 2, PSA 64.26, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@@H]1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@@H]2[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C[C@H]2c2ccccc2)C[C@H]1c1ccccc1
InChIKey: HJLLLZPWRQTNTJ-FUNFUTOTSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO-Gqi5-mtAQE cells measured after 90 mins by MicroBeta plate counter based competition binding assay
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1065.29
Compound (SMILES): CCCC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: FDIYCRKTJIMXPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma (182 to 505 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 507.48, ALogP 7.09, HBA 5, HBD 1, PSA 62.66, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)NCc1cccc(B(O)O)c1
InChIKey: ATSWPXLAIPHFLB-FQEVSTJZSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20s constitutive proteasome beta-1c
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 492.34
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCC[C@@H]1C1CC1
InChIKey: YRLBOSSSZSLHJB-CQSZACIVSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity to PXR (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.37, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(NCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3cc(O)ccc3sc12
InChIKey: DTVPCBIZJATWPE-LAUBAEHRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.59, ALogP 5.5, HBA 5, HBD 2, PSA 52.57, QED 0.55
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: XGRLHCCHDAZYII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilite from human ERG (unknown origin)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 419.58, ALogP 3.4, HBA 7, HBD 1, PSA 77.79, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2cc(-n3nnc4c3-c3ccccc3N(C(=O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)c3ccc(C5c6ccc(N)cc6OC6=CC(=N)C=CC65)c(C(=O)O)c3)Cc3ccccc3-4)ccc2[nH]1)C(=O)Nc1nccs1
InChIKey: QRXGZFKWTWLPGJ-ICUBTYBPSA-N
Target: Heat shock 70 kDa protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P17066
Assay: Binding affinity to HspA6 (unknown origin) assessed as dissociation constant by FP assay
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1265.42
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC)c4)ccc32)cc1OC(F)F
InChIKey: VNWAWEZKWMFEJY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using casein as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.47, ALogP 4.27, HBA 7, HBD 1, PSA 83.2, QED 0.43
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)ccc3F)cc2/C1=C/c1cnc[nH]1
InChIKey: IAJVWMAWMQNCEM-APSNUPSMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G667C mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 352.34, ALogP 3.79, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCCCC4)C3)n2)sn1
InChIKey: RILOFFQNUDZMEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 8432 nM (pChEMBL 5.070000171661377)
Descriptors: MW 383.53, ALogP 3.25, HBA 8, HBD 1, PSA 80.97, QED 0.85
Compound (SMILES): Cc1cc(Nc2ccc(N3CCC(C)CC3)cc2)c2cc(Br)ccc2n1
InChIKey: JJVRUMCQXVMCED-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA assessed as dissociation constant at 250 uM at 25 degreeC in presence of NADH by fluorescence spectroscopy
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.36, ALogP 6.29, HBA 3, HBD 1, PSA 28.16, QED 0.55
Compound (SMILES): CN1CCC(C(=O)Nc2ccc3c(c2)/C(=C2/S/C(=N/c4cccc(Cl)c4Cl)NC2=O)C(=O)N3)CC1
InChIKey: UKWLGNHJPRCBDE-ZZEZOPTASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) by Eurofins kinase profiling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.44, ALogP 4.49, HBA 6, HBD 3, PSA 102.9, QED 0.51
Compound (SMILES): O=C(Nc1cc(Br)ccc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: PSZXSSZMVFTMAP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human 6His-tagged recombinant STING R293Q mutant CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 400.19, ALogP 2.65, HBA 6, HBD 2, PSA 117.96, QED 0.69
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@@]3(COc4cc(-c5ncccn5)c(C)nc4N3)C2)c(F)cn1
InChIKey: GDRJSPPVRGELGB-SHACYNPGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by microbeta counter analysis
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 464.5, ALogP 2.97, HBA 8, HBD 1, PSA 102.36, QED 0.63
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(OCCCCc3ccccc3)cc2)SC1=S
InChIKey: VPBAQDCXZWPWQZ-SILNSSARSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed non-competitive inhibition of N-terminal polyHis-tagged human PTP1B1 (1 to 303 residues) expressed in Escherichia coli BL21(DE3)pLysS assessed as apparent dissociation constant for ESI complex using pNPP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 441.57, ALogP 4.76, HBA 5, HBD 1, PSA 66.84, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CCC#N)C3)n2)sn1
InChIKey: LMPLILRWPQMYES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 314.42, ALogP 3.03, HBA 7, HBD 1, PSA 77.73, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)cc1
InChIKey: ZXBPLZQLNIALAI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 45 mins by ELISA
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.47, ALogP 3.36, HBA 6, HBD 3, PSA 132, QED 0.43
Compound (SMILES): Cc1cc2cccc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)c2[nH]1.Cl
InChIKey: KDIVCCWYANZGPG-VUCFCCPOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 17.79 nM (pChEMBL 7.75)
Descriptors: MW 499.61, ALogP 3.54, HBA 5, HBD 4, PSA 97.82, QED 0.44
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: ONNBUGHQPXRHTD-RDJZCZTQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human wild type TYK2 JH2 domain (G556/D888) expressed in mammalian expression system
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 478.49, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.37
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3scnc3c2)C(=O)N1
InChIKey: YOSRIYYLHDRWBY-ATDKOCKZSA-N
Target: Cyclin-dependent kinase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00532
Assay: Inhibition of human CDKL1 assessed as remaining activity by eurofins-cerep kinase profiler analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): Cn1ccc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21
InChIKey: XHAWUNBEFXSQDK-LGMDPLHJSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.32, HBA 4, HBD 2, PSA 58.42, QED 0.65
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C/c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-BKNIFWKGSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccnn2C)nc2c1c(C(F)F)nn2-c1ccccc1
InChIKey: YFJNYMCLZGUFEA-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE11A4 (1 to 943 residues) expressed in Sf9 insect cells using cAMP as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.46, ALogP 4.24, HBA 6, HBD 0, PSA 68.84, QED 0.46
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)nc4s3)CC2)c1
InChIKey: KAGLXEKIFXHEMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha (167 to 468 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 569.05, ALogP 5.89, HBA 7, HBD 1, PSA 78.79, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: NPCHLCRENQCWNN-YVLHZVERSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 8616 nM (pChEMBL 5.070000171661377)
Descriptors: MW 441.56, ALogP 3.36, HBA 7, HBD 2, PSA 95.92, QED 0.71
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: CBJMSKAWTXTEJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 562.56, ALogP 6.91, HBA 6, HBD 1, PSA 65.9, QED 0.32
Compound (SMILES): FC(F)Oc1cc(-n2cc(Cn3ccnc3)nn2)ccc1Cl
InChIKey: PMWPKMYJPGCYEL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 325.71, ALogP 2.77, HBA 6, HBD 0, PSA 57.76, QED 0.72
Compound (SMILES): C=CC(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: AAZQIXVGVZXCAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]-ATP based radiometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.46, ALogP 3.78, HBA 6, HBD 2, PSA 84.73, QED 0.61
Compound (SMILES): Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIKey: KNSMOAXIFSMQRE-KMVLGAPJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials [Sanguinetti et al., Nature, 2006, 440, 463-469.] and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 499.6, ALogP 5, HBA 4, HBD 3, PSA 77.59, QED 0.32
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC1=O
InChIKey: MTFOEQYGYVFQPJ-DKXGLPMMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of sCy5-MT-I from human MC3R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.CCN(CC)CC
InChIKey: COIQELXBZKJTQE-KZYBZABDSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC cells assessed as induction of MIP-1beta release incubated for 20 hrs by ELISA
Measurement: EC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1443.07
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)CN(C)C)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: ZJQUYMSJJCOQDR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.68, ALogP 3.12, HBA 8, HBD 1, PSA 84.11, QED 0.56
Compound (SMILES): O=C1NC(NC2CCC(F)(F)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NNPWUWSWEGWPMQ-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 362.41, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc4c(c3)OCCO4)C2)nc1
InChIKey: GDZQLCCHUMZPNP-CYBMUJFWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 192.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 419.46, ALogP 0.9, HBA 7, HBD 3, PSA 135.88, QED 0.67
Compound (SMILES): C[C@H]1NC(=O)c2cc(C(=N)N)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GVLRCXVPKHTHFV-IMAQRSJWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of sCy5-MT-I from human MC3R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 962.11, ALogP -0.7, HBA 11, HBD 14, PSA 373.93, QED 0.04
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: LLXLLGJJXOHBLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of Carbonic anhydrase 12 (unknown origin) using p-nitrophenyl acetate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 429.51, ALogP 4.75, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZPKSRLSDLZMHEP-WUFINQPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells assessed as Nb33 recruitment using coelenterazine as substrate incubated for 40 mins by BRET assay
Measurement: EC50 = 3329 nM (pChEMBL 5.480000019073486)
Descriptors: MW 595.62, ALogP 5.02, HBA 5, HBD 1, PSA 50.26, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: QGJOQSWDMMVMFK-SSEXGKCCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged human recombinant full length HDAC8 (1 to 377 residues) expressed in Sf9 cells using Ac-Leu-Gly-Lys(trifluoroAc)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.64, ALogP 4.91, HBA 5, HBD 3, PSA 113.76, QED 0.24
Compound (SMILES): C[C@@H]1CCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FBURYRMHEHTVED-DTJUADOXSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 340.45, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)c1
InChIKey: KCHMTPHYMJFNEW-GFCCVEGCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 422.49, ALogP 1.2, HBA 7, HBD 3, PSA 143.49, QED 0.37
Compound (SMILES): COc1cccc2sc3nncn3c12
InChIKey: GAZBYHNTJJLBRO-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 205.24, ALogP 1.95, HBA 5, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: JAPWBQCQUOSIEM-OBKDMQGPSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to human recombinant carbonic anhydrase 5B assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 551.55, ALogP -0.81, HBA 13, HBD 1, PSA 208.73, QED 0.31
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCOc1ccc2c(c1)NC(=O)CC2)CC3
InChIKey: VBACXRLOMHPKDF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 99.9 nM (pChEMBL 7)
Descriptors: MW 406.48, ALogP 4.15, HBA 5, HBD 1, PSA 63.94, QED 0.62
Compound (SMILES): O=C1CC[C@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CN1
InChIKey: BEILWJKGWBDPRG-IUIMMGEKSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4cccc(N)c4)cc3)O[C@]12C(=O)CO
InChIKey: MPEPSOPXQDGEHP-WWBNNTNKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 569.7, ALogP 4.46, HBA 7, HBD 3, PSA 119.08, QED 0.46
Compound (SMILES): NC12CC3CC(C1)CC(NCC(=O)N1Cc4ccc(F)cc4C1)(C3)C2
InChIKey: PPGFXSPTZPFRDZ-UHFFFAOYSA-N
Target: Glomulin (SINGLE PROTEIN), Homo sapiens
UniProt: Q92990
Assay: Inhibition of C-terminal His-tagged human recombinant FAP (27 to 760 residues) expressed in Sf9 insect cells using Z-Gly-Pro-7-amino-4-methylcoumarine as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.45, ALogP 2.31, HBA 3, HBD 2, PSA 58.36, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2oc1=O)C(=O)Nc1nccs1
InChIKey: RDEHXPGHWQYYKF-AWEZNQCLSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Inhibition of HspA8 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.42, ALogP 2.64, HBA 6, HBD 2, PSA 101.3, QED 0.67
Compound (SMILES): Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: MAYXLCLBDVEYAL-SFHVURJKSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 in live HEK293T cells expressing CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET assay
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 475.57, ALogP 3.15, HBA 7, HBD 3, PSA 136.6, QED 0.58
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc3ncsc3c2)N=C1N[C@@H](COC)CC(C)C
InChIKey: ZHTZVZJNJGCSJO-GESOSKEOSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.52, ALogP 3.51, HBA 6, HBD 1, PSA 66.82, QED 0.74
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)Sc1ccccc1
InChIKey: NFQUTFRPWQDRIQ-VKULXEKBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.63, ALogP 2.91, HBA 6, HBD 3, PSA 113.6, QED 0.32