lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)(c2ccccn2)N1
InChIKey: ZAZABNIPHQNPKB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC., Cat #930-ADB).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (25 mM Tris pH8.0, 2.5 μM ZnCl2, 0.01% CHAPS) containing TACE (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 5FAM-LAQAVRSSSRK-5TAMRA (5 L, 5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 75 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 462.34, ALogP 2.55, HBA 5, HBD 2, PSA 94.64, QED 0.67
Compound (SMILES): CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: FDZZTBAHBJUANF-AJQTZOPKSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as reduction in [3H]GABA uptake incubated for 10 mins
Measurement: IC50 = 19050 nM (pChEMBL 4.71999979019165)
Descriptors: MW 520.72, ALogP 5.99, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: KJWRYKGBTQVLKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc([C@H]5[C@@H]6CCC[C@@H]65)n4c3c2)c1
InChIKey: MQXVMMLHAWPDPI-QWHZDKJVSA-N
Target: Alpha-1-antitrypsin-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20848
Assay: Inhibition of ATR in human HT29 cells assessed as reduction in gammaH2AX phosphorylation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.4, ALogP 4.79, HBA 5, HBD 0, PSA 55.97, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha2beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1764.13
Compound (SMILES): Cn1ncc(Nc2ccc(CCN)cc2)c(Cl)c1=O
InChIKey: UOQAFGWMKNIVAR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to BRD7 (unknown origin) by BROMOscan method
Measurement: Kd = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 278.74, ALogP 1.68, HBA 5, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C#CCN2CCN(C(C)C)CC2)c1
InChIKey: WSRDHUWKQAFXNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 in human HL-60 cell extract measured after 2 hrs by kinobeads based chemoproteomic competition binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.65, ALogP 2.47, HBA 8, HBD 1, PSA 96.89, QED 0.57
Compound (SMILES): COc1ccc(OC)c(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: VBKJNIHVGMJOBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3ccc-2cc13
InChIKey: CLUPBYKXRIWQCL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using Luciferin-ME-EG as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.56, ALogP 3.81, HBA 8, HBD 2, PSA 136.06, QED 0.34
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: YZRKLLYZJJPVLG-AOJHZZQJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 737.91, ALogP 1.61, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: UAVSIHCMQXGAIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(O)c1ccc2nc(CO[C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)c(Cl)c4)O[C@H](CO)[C@@H]3O)[nH]c2c1
InChIKey: ULXYWOSGYPHZDE-RMMBEPAUSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galactin-9 N terminal domain assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 515.37, ALogP 2.68, HBA 8, HBD 5, PSA 145.13, QED 0.32
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1
InChIKey: GCTFTMWXZFLTRR-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of wild-type human partial length HASPIN (I452 to K798 residues) expressed in mammalian expression system by Kinomescan method relative to control
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 339.34, ALogP 3.25, HBA 5, HBD 2, PSA 90.38, QED 0.81
Compound (SMILES): COc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: UTEKZOROJZXCET-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant GST-tagged PDE3A (669 to end residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)nc(N2CCN(C)CC2)n1
InChIKey: OSMUMVDIXUZNIP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxyquinoline as substrate
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 500.53, ALogP 3.36, HBA 8, HBD 3, PSA 98.31, QED 0.45
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc([C@H]5[C@@H]6COC[C@@H]65)n4c3c2)c1
InChIKey: YZGKSARXIQYKAW-UOIKSKOESA-N
Target: Alpha-1-antitrypsin-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20848
Assay: Inhibition of ATR in human HT29 cells assessed as reduction in gammaH2AX phosphorylation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 379.37, ALogP 3.64, HBA 6, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HRFROEUEVCIDOO-BGBFCPIGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [3H]propionyl-pNPY from human neuropeptide Y Y5 receptor in human HEC-1B cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1121.32
Compound (SMILES): O=C1NC(=O)[C@@H](CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)N1
InChIKey: YINSFKOGVSNIAY-CYBMUJFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of ADAM-9 (unknown origin)
Measurement: IC50 = 8448 nM (pChEMBL 5.070000171661377)
Descriptors: MW 385.25, ALogP 1.63, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): Oc1ccc(-c2n[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
InChIKey: QSRKFVZHMMKLIL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 206.8 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.32, ALogP 3.41, HBA 5, HBD 4, PSA 102.26, QED 0.42
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: NMYUYNRWYKNYGT-GMTZVCAPSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 assessed as inhibition of glycine-induced current measured at the later state of compound application by patch-clamp assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1019.24
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnc3ccc-2nn13
InChIKey: OZQZVZQHOKSNJE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using Luciferin-ME-EG as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.54, ALogP 2.21, HBA 10, HBD 2, PSA 145.4, QED 0.34
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCNCC4)cn3)ncc2Cl)c1
InChIKey: XRNBLQBDZUJCOL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K (unknown origin) using MCA-Arg-Pro-Lys-Pro-Val-Glu-NVAL-Trp-Arg-Lys-(DNP)-NH2 as substrate pretreated for 60 mins followed by substrate addition incubated for 30 mins
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 449.87, ALogP 4.44, HBA 7, HBD 3, PSA 78, QED 0.53
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: TXHCXRCHSIVMSN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 (456 to 765 residues) using KKKSPGEYVNIEF as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.55, ALogP 4.65, HBA 8, HBD 2, PSA 124.32, QED 0.32
Compound (SMILES): CC(F)(F)COc1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1
InChIKey: FMKGJQHNYMWDFJ-CVEARBPZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC-theta in PBMC isolated from human leukocyte reduction system white blood cells isolated assessed as reduction in anti-CD3/CD28-stimulated IL-2 expression measured for 20 hrs
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.49, ALogP 3.14, HBA 9, HBD 3, PSA 128.87, QED 0.56
Compound (SMILES): Fc1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIKey: YUJQCKBKJPDNIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin)
Measurement: IC50 = 1991 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.41, ALogP 5.89, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): Fc1cc2[nH]ncc2c2c3c(c(-c4cn[nH]c4)nc12)CCCC3
InChIKey: QAWBPBLABQUSRL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [32P]gammaATP by image analyser
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 307.33, ALogP 3.52, HBA 3, HBD 2, PSA 70.25, QED 0.57
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: MEYQZEAPWOENKX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 488.08, ALogP 5.23, HBA 3, HBD 2, PSA 58.36, QED 0.43
Compound (SMILES): C[C@@H](C[C@@]1(C2CC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(F)c2)[C@@H](C)C1
InChIKey: RKYYWBHSYPIJKC-BYVOGVQKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate 390 MMP FRET Substrate I (Anaspec Cat # AS-27076) by human MMP13 (Chemicon, Cat #CC068).For the dose response (10 point), 4 μL of a dilution series of compound (20 μM highest concentration, 1/5 dilution in water), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Tris pH7.5, 150 mM NaCl, 10 mM CaCl2, 0.05% CHAPS, 5 μM ZnCl2) containing MMP13 (0.01 ng/IL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). Human MMP13 is preactivated by incubated the enzyme in the same buffer complemented with 1 mM freshly prepared p-Aminophenylmercuric acetate (AMPA) for 1 hour at 37° C.The reaction is initiated by adding to the assay plate 390 MMP FRET Substrate I (10 μL, 2.5 μM) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 45 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 420.46, ALogP 2.02, HBA 4, HBD 2, PSA 81.75, QED 0.71
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3OC)n2)cc1
InChIKey: MZKCTWNUCVKGCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 17.89 nM (pChEMBL 7.75)
Descriptors: MW 417.39, ALogP 4.35, HBA 6, HBD 3, PSA 88.17, QED 0.55
Compound (SMILES): O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc2c(c1)CCC2
InChIKey: OJFGNESHNMETMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 349.48, ALogP 3.36, HBA 4, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)(c2ccccn2)N1
InChIKey: ZAZABNIPHQNPKB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the substrate 390 MMP FRET substrate I (Anaspec, Catalog n#: AS-27076) by human MMP2 (R&D SYSTEMS INC., Cat #902-MP).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (45 mM Tris pH 7.5, 9 mM CaCl2, 135 mM NaCl, 0.045% Brij35) containing MMP2 (0.03 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 390 MMP FRET substrate I (10 μL, 2.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 30 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.34, ALogP 2.55, HBA 5, HBD 2, PSA 94.64, QED 0.67
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: KJWRYKGBTQVLKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5HT1E receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 1764.13
Compound (SMILES): Cn1ncc(Nc2ccc(CCN)cc2)c(Cl)c1=O
InChIKey: UOQAFGWMKNIVAR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) by BROMOscan method
Measurement: Kd = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 278.74, ALogP 1.68, HBA 5, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C#CCN2CCN(C(C)C)CC2)c1
InChIKey: WSRDHUWKQAFXNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 511.65, ALogP 2.47, HBA 8, HBD 1, PSA 96.89, QED 0.57
Compound (SMILES): COc1ccc(OC)c(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: VBKJNIHVGMJOBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3ccc-2cc13
InChIKey: CLUPBYKXRIWQCL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.56, ALogP 3.81, HBA 8, HBD 2, PSA 136.06, QED 0.34
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: YZRKLLYZJJPVLG-AOJHZZQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 737.91, ALogP 1.61, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: UAVSIHCMQXGAIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(O)c1ccc2nc(CO[C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)c(Cl)c4)O[C@H](CO)[C@@H]3O)[nH]c2c1
InChIKey: ULXYWOSGYPHZDE-RMMBEPAUSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galactin-9 C terminal domain assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 515.37, ALogP 2.68, HBA 8, HBD 5, PSA 145.13, QED 0.32
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1
InChIKey: GCTFTMWXZFLTRR-GFCCVEGCSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of wild-type human full length MKNK1 (M1 to L424 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 339.34, ALogP 3.25, HBA 5, HBD 2, PSA 90.38, QED 0.81
Compound (SMILES): COc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: UTEKZOROJZXCET-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length GST-tagged PDE4B2 (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HRFROEUEVCIDOO-BGBFCPIGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [3H]propionyl-pNPY from human neuropeptide Y Y5 receptor in human HEC-1B cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1121.32
Compound (SMILES): O=C1NC(=O)[C@@H](CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)N1
InChIKey: YINSFKOGVSNIAY-CYBMUJFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 385.25, ALogP 1.63, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): Oc1ccc(-c2n[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
InChIKey: QSRKFVZHMMKLIL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 319.32, ALogP 3.41, HBA 5, HBD 4, PSA 102.26, QED 0.42
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnc3ccc-2nn13
InChIKey: OZQZVZQHOKSNJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.54, ALogP 2.21, HBA 10, HBD 2, PSA 145.4, QED 0.34
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: TXHCXRCHSIVMSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant human FLT1 (783 to end residues) using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.55, ALogP 4.65, HBA 8, HBD 2, PSA 124.32, QED 0.32
Compound (SMILES): CC(F)(F)COc1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1
InChIKey: FMKGJQHNYMWDFJ-CVEARBPZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC-theta in PBMC isolated from human leukocyte whole blood assessed as reduction in anti-CD3/CD28-stimulated IL-2 expression measured for 20 hrs
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 447.49, ALogP 3.14, HBA 9, HBD 3, PSA 128.87, QED 0.56
Compound (SMILES): Fc1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIKey: YUJQCKBKJPDNIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin)
Measurement: Ki = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.41, ALogP 5.89, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): Fc1cc2[nH]ncc2c2c3c(c(-c4cn[nH]c4)nc12)CCCC3
InChIKey: QAWBPBLABQUSRL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using AGLT peptide substrate in presence of [32P]gammaATP by image analyser
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 307.33, ALogP 3.52, HBA 3, HBD 2, PSA 70.25, QED 0.57
Compound (SMILES): C[C@@H](C[C@@]1(C2CC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(F)c2)[C@@H](C)C1
InChIKey: RKYYWBHSYPIJKC-BYVOGVQKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate 390 MMP FRET Substrate I (Anaspec Cat # AS-27076) by human MMP14 (Biomol, Cat #SE-259).For the dose response (10 point), 4 μL of a dilution series of compound 2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM MOPS pH7, 5 mM CaCl2, 1 μM ZnCl2, 0.1% Brij-35) containing MMP14 (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 390 MMP FRET Substrate I (10 μL, 2.5 μM) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 60 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.46, ALogP 2.02, HBA 4, HBD 2, PSA 81.75, QED 0.71
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3OC)n2)cc1
InChIKey: MZKCTWNUCVKGCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 20.05 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.39, ALogP 4.35, HBA 6, HBD 3, PSA 88.17, QED 0.55
Compound (SMILES): O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc2c(c1)CCC2
InChIKey: OJFGNESHNMETMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 349.48, ALogP 3.36, HBA 4, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)(c2ccccn2)N1
InChIKey: ZAZABNIPHQNPKB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate 390 MMP FRET Substrate I (Anaspec Cat # AS-27076) by human MMP13 (Chemicon, Cat #CC068).For the dose response (10 point), 4 μL of a dilution series of compound (20 μM highest concentration, 1/5 dilution in water), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Tris pH7.5, 150 mM NaCl, 10 mM CaCl2, 0.05% CHAPS, 5 μM ZnCl2) containing MMP13 (0.01 ng/IL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). Human MMP13 is preactivated by incubated the enzyme in the same buffer complemented with 1 mM freshly prepared p-Aminophenylmercuric acetate (AMPA) for 1 hour at 37° C.The reaction is initiated by adding to the assay plate 390 MMP FRET Substrate I (10 μL, 2.5 μM) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 45 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.34, ALogP 2.55, HBA 5, HBD 2, PSA 94.64, QED 0.67
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: KJWRYKGBTQVLKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 9505 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1764.13
Compound (SMILES): Cn1ncc(Nc2ccc(CCN)cc2)c(Cl)c1=O
InChIKey: UOQAFGWMKNIVAR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by BROMOscan method
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 278.74, ALogP 1.68, HBA 5, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): COc1ccc(OC)c(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: VBKJNIHVGMJOBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: UAVSIHCMQXGAIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1
InChIKey: GCTFTMWXZFLTRR-GFCCVEGCSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of wild-type human partial length MKNK2 (G63 to S388 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 339.34, ALogP 3.25, HBA 5, HBD 2, PSA 90.38, QED 0.81
Compound (SMILES): COc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: UTEKZOROJZXCET-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of recombinant full length GST-tagged PDE6C (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HRFROEUEVCIDOO-BGBFCPIGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB1 cells assessed as stimulation of beta-arrestin 1 recruitment by multimode plate reader
Measurement: EC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1121.32
Compound (SMILES): O=C1NC(=O)[C@@H](CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)N1
InChIKey: YINSFKOGVSNIAY-CYBMUJFWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase 3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.25, ALogP 1.63, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): Oc1ccc(-c2n[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
InChIKey: QSRKFVZHMMKLIL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 319.32, ALogP 3.41, HBA 5, HBD 4, PSA 102.26, QED 0.42
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: TXHCXRCHSIVMSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human KDR (790 to end residues) using myelin basic protein as substrate incubated for 40 mins by [gamma-33P]-ATP scintillation counting based radiometry assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.55, ALogP 4.65, HBA 8, HBD 2, PSA 124.32, QED 0.32
Compound (SMILES): CC(F)(F)COc1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1
InChIKey: FMKGJQHNYMWDFJ-CVEARBPZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC-theta in human whole blood assessed as reduction in anti-CD3/CD28-stimulated IL-2 expression measured for 20 hrs
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 447.49, ALogP 3.14, HBA 9, HBD 3, PSA 128.87, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3OC)n2)cc1
InChIKey: MZKCTWNUCVKGCB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 21.94 nM (pChEMBL 7.659999847412109)
Descriptors: MW 417.39, ALogP 4.35, HBA 6, HBD 3, PSA 88.17, QED 0.55
Compound (SMILES): O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc2c(c1)CCC2
InChIKey: OJFGNESHNMETMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.48, ALogP 3.36, HBA 4, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: KJWRYKGBTQVLKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 9064 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1764.13
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: UAVSIHCMQXGAIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1
InChIKey: GCTFTMWXZFLTRR-GFCCVEGCSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin)
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 339.34, ALogP 3.25, HBA 5, HBD 2, PSA 90.38, QED 0.81
Compound (SMILES): COc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: UTEKZOROJZXCET-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant GST-tagged PDE7A (122 to end residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HRFROEUEVCIDOO-BGBFCPIGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB1 cells assessed as stimulation of beta-arrestin 1 recruitment by multimode plate reader
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1121.32
Compound (SMILES): O=C1NC(=O)[C@@H](CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)N1
InChIKey: YINSFKOGVSNIAY-CYBMUJFWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.25, ALogP 1.63, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): Oc1ccc(-c2n[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
InChIKey: QSRKFVZHMMKLIL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 319.32, ALogP 3.41, HBA 5, HBD 4, PSA 102.26, QED 0.42
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: TXHCXRCHSIVMSN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha (550 to end residues) using poly(Glu, Tyr) 4:1 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.55, ALogP 4.65, HBA 8, HBD 2, PSA 124.32, QED 0.32
Compound (SMILES): CC(F)(F)COc1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1
InChIKey: FMKGJQHNYMWDFJ-CVEARBPZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC-theta in human mixed lymphocyte reaction assessed as reduction in anti-CD3/CD28-stimulated IL-2 expression measured for 20 hrs
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 447.49, ALogP 3.14, HBA 9, HBD 3, PSA 128.87, QED 0.56
Compound (SMILES): O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc2c(c1)CCC2
InChIKey: OJFGNESHNMETMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.48, ALogP 3.36, HBA 4, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: KJWRYKGBTQVLKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1764.13
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1
InChIKey: GCTFTMWXZFLTRR-GFCCVEGCSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: Inhibition of wild-type human partial length PRKX (M1 to F358 residues) expressed in bacterial expression system by Kinomescan method
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 339.34, ALogP 3.25, HBA 5, HBD 2, PSA 90.38, QED 0.81
Compound (SMILES): COc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: UTEKZOROJZXCET-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of recombinant GST-tagged full length PDE8A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HRFROEUEVCIDOO-BGBFCPIGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB2 cells assessed as stimulation of beta-arrestin 2 recruitment by multimode plate reader
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1121.32
Compound (SMILES): O=C1NC(=O)[C@@H](CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)N1
InChIKey: YINSFKOGVSNIAY-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-IV (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.25, ALogP 1.63, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): Oc1ccc(-c2n[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
InChIKey: QSRKFVZHMMKLIL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 319.32, ALogP 3.41, HBA 5, HBD 4, PSA 102.26, QED 0.42
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: TXHCXRCHSIVMSN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta (557 to end residues) using poly(Glu, Tyr) 4:1 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.55, ALogP 4.65, HBA 8, HBD 2, PSA 124.32, QED 0.32
Compound (SMILES): CC(F)(F)COc1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1
InChIKey: FMKGJQHNYMWDFJ-CVEARBPZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Mus musculus
UniProt: Q02111
Assay: Inhibition of PKC-theta in mouse whole blood assessed as reduction in anti-CD3/CD28-stimulated IL-2 expression measured for 20 hrs
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 447.49, ALogP 3.14, HBA 9, HBD 3, PSA 128.87, QED 0.56
Compound (SMILES): O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc2c(c1)CCC2
InChIKey: OJFGNESHNMETMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.48, ALogP 3.36, HBA 4, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: KJWRYKGBTQVLKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of human alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1764.13
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1
InChIKey: GCTFTMWXZFLTRR-GFCCVEGCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha 2A adrenergic receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.34, ALogP 3.25, HBA 5, HBD 2, PSA 90.38, QED 0.81
Compound (SMILES): COc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: UTEKZOROJZXCET-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant GST-tagged full length PDE9A2 (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HRFROEUEVCIDOO-BGBFCPIGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 by calcium aequorin assay
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1121.32