lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccc(N)cc3[nH]1)n2Cc1ccccc1
InChIKey: BSPOXIARAGAMSY-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 401.43, ALogP 1.52, HBA 7, HBD 3, PSA 127.38, QED 0.39
Compound (SMILES): CC(C)S(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: SGRQFHRGTVOPPV-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 522.63, ALogP 2.81, HBA 8, HBD 2, PSA 139.76, QED 0.49
Compound (SMILES): COc1cc2nc(N3CCN(Cc4ccc(/C=C/C(=O)NO)cc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: DRZGMVJAYULHIP-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infection system using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 637.79, ALogP 4.56, HBA 10, HBD 3, PSA 115.32, QED 0.12
Compound (SMILES): COc1ccc(Cl)c([C@@H](C)n2cnc3ccc(Br)cc32)c1Cl
InChIKey: FMSMAWTXXVTQGG-SECBINFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulator activity at human GLP-1R expressed in HEK293 cells assessed as potentiation of EC20 GLP-1(9-36) induced cAMP accumulation in presence of IBMX relative to GLP-1(9-36)
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.1, ALogP 5.72, HBA 3, HBD 0, PSA 27.05, QED 0.56
Compound (SMILES): COc1cc(N2CCC(N3CC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(C)(C)=O)OCCO3)n1
InChIKey: GFRPHAMKKKEOMZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 700.62, ALogP 5.28, HBA 11, HBD 2, PSA 104.32, QED 0.29
Compound (SMILES): COc1cccc(C(=O)[C@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)c1
InChIKey: IAGJTVXIRNIAKP-DTKTUBKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 529.68, ALogP 5.2, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): N#Cc1cnc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CS4)c2c1
InChIKey: BCCLOYSRLPFAHY-IEZWGBDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 517.57, ALogP 2.24, HBA 10, HBD 2, PSA 142.24, QED 0.52
Compound (SMILES): N=C(N)NCCCCC(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ADTAJMDWUUAXBE-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: CD4 mimetic activity at gp120 in HIV-1 KP-5mvcR infected in human TZM-bl cells assessed as inhibition of viral entry by measuring reduction in RLU by single round assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.97, ALogP 0.02, HBA 6, HBD 6, PSA 165.33, QED 0.12
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(N)c(C(=O)NC3CCC(O)CC3)n2)cc1
InChIKey: CTHQNXLOKCRSOT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 369.47, ALogP 1.82, HBA 6, HBD 3, PSA 104.37, QED 0.74
Compound (SMILES): CCCC1=C(Nc2ccc(C(=O)NO)cc2)C2N=CC=CC2=N1
InChIKey: CANWDEIXRLUGKE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL -Z-(Ac)Lys-AMC fluorogenic substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 310.36, ALogP 2.69, HBA 5, HBD 3, PSA 86.08, QED 0.58
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: QUSRZGWFJYPUNG-RZCQQDKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 504.67, ALogP 1.65, HBA 5, HBD 3, PSA 124.68, QED 0.43
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(Cl)cc4)c2)CCSC3)c1
InChIKey: IMJDHEIETPXLSN-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 736.36, ALogP 7.17, HBA 9, HBD 2, PSA 124.84, QED 0.12
Compound (SMILES): CC(C)(CO)NCc1ccc(S(=O)(=O)N2CCc3c(-c4ccccc4)cccc32)cc1
InChIKey: HMCVOPGVAMAYRX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.58, ALogP 3.97, HBA 4, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)nc2s1
InChIKey: XPWYQHDVNYIXSF-SJCJKPOMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 23.45 nM (pChEMBL 7.630000114440918)
Descriptors: MW 550.95, ALogP 4.12, HBA 9, HBD 3, PSA 126.72, QED 0.34
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIKey: UZIVGAMYDPGYSY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.31, ALogP 2.55, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCSSCCN(C)C
InChIKey: UGJIZCLLARQVMA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of His-tagged human BFL-1(1 to 151 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 408.59, ALogP 2.27, HBA 5, HBD 3, PSA 77.23, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)C(=O)C(Cc1ccncc1)C2
InChIKey: ZSTKKOYLKHHHMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 337.42, ALogP 4.01, HBA 4, HBD 0, PSA 48.42, QED 0.83
Compound (SMILES): O=C1[C@H]2Cc3cc(O)c(O)cc3[C@H](c3ccc(F)cc3)N2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: OVHQQVOCLOEDEU-NQIIRXRSSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of calcium currents by Fluo-4 NW dye based fluorimetric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 472.39, ALogP 4.74, HBA 4, HBD 2, PSA 81.08, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(O)cc1O)c1ccco1
InChIKey: JEAJZXYTONYTDH-RGVLZGJSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by microplate reader
Measurement: IC50 = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 365.35, ALogP 2.71, HBA 6, HBD 4, PSA 124.16, QED 0.41
Compound (SMILES): Cc1ccccc1C1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)N(C)C)cc3)nc2N1C
InChIKey: VWBFNOGHUPVLGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 466.57, ALogP 2.93, HBA 7, HBD 1, PSA 98.74, QED 0.62
Compound (SMILES): N#CCN(C(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccccc1
InChIKey: UAVHWUOBZBJNRQ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 386.3, ALogP 4.82, HBA 2, HBD 0, PSA 44.1, QED 0.56
Compound (SMILES): CCN(CC)Cc1ccc(C=C2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: BINZQDMZAMRQON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as a substrate incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.47, ALogP 4.37, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): C#CCCC(=O)N1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(C)n2)CC1
InChIKey: BKJVEWCPMAVUMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.47, ALogP 2.19, HBA 6, HBD 2, PSA 90.04, QED 0.75
Compound (SMILES): c1ccc(-c2nnc(Cc3c[nH]c4cnccc34)nc2-c2ccnnc2)cc1
InChIKey: YHWYGWCSKLMEGM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 365.4, ALogP 3.46, HBA 6, HBD 1, PSA 93.13, QED 0.52
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccncc2)c1
InChIKey: ZTHNMIVZEJWQMV-RMKNXTFCSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 256.26, ALogP 2.91, HBA 4, HBD 0, PSA 65.26, QED 0.61
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(N3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)c2)c1
InChIKey: MULVGZBQVRJAIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 599.52, ALogP 7.27, HBA 6, HBD 1, PSA 75.52, QED 0.22
Compound (SMILES): CCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: SDYXGHBDCJJNMV-FDYHWXHSSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as reduction of 4-methylumbelliferone liberation using 4-methylumbelliferyl-beta-glucopyranoside as substrate preincubated with enzyme for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 245.36, ALogP 0.79, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): Cc1ccc2c(c1C)OC1C(CC(=O)O)=CC=CC1C2=O
InChIKey: CRAPEBCUYSHAFV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Binding affinity to mouse STING (154 to 340 residues) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 284.31, ALogP 2.83, HBA 3, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2onc3ccc(C(=O)O)cc23)cc1
InChIKey: DCVWUJNAMCOITL-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 324.34, ALogP 3.79, HBA 4, HBD 2, PSA 92.43, QED 0.76
Compound (SMILES): CC(C)OCc1ccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)cc1
InChIKey: DDQLITBBCCUBMU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 400.89, ALogP 5.55, HBA 5, HBD 2, PSA 59.07, QED 0.52
Compound (SMILES): Brc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccc(Br)cc2)cc1
InChIKey: FQJRYMIUVRQYON-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 520.23, ALogP 6.8, HBA 3, HBD 1, PSA 54.46, QED 0.28
Compound (SMILES): CO[C@@H]1COC[C@@H]1Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(Cl)c12
InChIKey: QCKSDSPCHDSAHA-RTWAWAEBSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: MNK2a In Vitro Kinase Assay (Assay 2): ASSAY SETUP: The inhibition of kinase activity of MNK2a was assessed using pre-activated GST-MNK2a. The white, 384-well OptiPlate F plates were purchased from PerkinElmer. The ADP-Glo Kinase Assay (including ultra pure ATP) was purchased from Promega (V9103). Activated MNK2a was obtained as described in WO2011/104340. The unlabeled eIF4E peptide (NH2-TATKSGSTTKNR-CONH2), differing from Seq. ID No. 5 of WO 2011/104340 by the C-terminal CONH2 group, was purchased from Thermo Fisher Scientific. All other materials were of highest grade commercially available. Compounds are tested in either serial dilutions or single dose concentrations. The compound stock solutions are 10 mM in 100% DMSO The serial compound dilutions are prepared in 100% DMSO followed by 1:27.3 intermediate dilution in assay buffer. The final DMSO concentration in assay will be <3%.In the 384-well plates 3 μl of test compound from the intermediate dilutionis mixed with 4 μl of the activated MNK2 enzyme (final concentration of 10 nM) and 4 μl of the peptide (final concentration of 25 μM)/ultra pure ATP (final concentration of 20 μM), all dissolved in assay buffer. This step is followed by an incubation time of 90 min, then 10 μl of ADP Glo reagent are added, followed by 40 min of incubation. Then 20 μl of kinase detection reagent are admixed. The plates are sealed and after an incubation period of 30 min, the luminescence signal is measured in an Envision reader to determine the amount of produced ADP. All incubation steps are performed at room temperature.The assay buffer consists of 20 mM HEPES, 2 mM DTT, 0.01% BSA, 20 mM MgCl2 and 0.1% Pluronic F-127.Each assay microtiter plate contains wells with vehicle controls instead of compound (1% DMSO in water) as reference for the high signal (100% CTL, high signal), and wells containing a potent MNK2 inhibitor (final 20 μM, 1% DMSO) as reference for low signal (0% CTL, low signal).The luminescent signal generated is proportional to the ADP concentration produced and is correlated with activated MNK2 activity. The analysis of the data is performed by the calculation of the percentage of ATP consumption of activated MNK2 in the presence of the test compound compared to the consumption of ATP in the presence of activated MNK2 without compound. RLU(sample)−RLU(low control))*100/(RLU(high value)−RLU(low control)) [RLU=relative luminescence units]An inhibitor of the MNK2 enzyme will give values between 100% CTL (no inhibition) and 0% CTL (complete inhibition). Values of more than 100% CTL are normally related to compound/sample specific physico-chemical properties (e.g. solubility, light absorbance, fluorescence).IC50 values based on dose response curves are calculated with the AssayExplorer software.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.99, ALogP 4.85, HBA 8, HBD 1, PSA 94.93, QED 0.51
Compound (SMILES): Cn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CCC[C@@H](N)C3)c2c1
InChIKey: SFOCJVRZYRRPFH-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 4.11, HBA 6, HBD 2, PSA 88.65, QED 0.46
Compound (SMILES): CC(=O)N1CCC(COc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: GNQGSUOEYQIORN-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 300.36, ALogP 2.11, HBA 4, HBD 1, PSA 71.11, QED 0.94
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: DSDJVLCPSFWWLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 933.3 nM (pChEMBL 6.03000020980835)
Descriptors: MW 461.54, ALogP 3.53, HBA 5, HBD 2, PSA 111.38, QED 0.44
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: DOGMPVMOPMMAPD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 485.52, ALogP 3.29, HBA 9, HBD 3, PSA 136.08, QED 0.23
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
InChIKey: AGZUAQSIFKTFLX-XNIJJKJLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 530.32, ALogP -0.32, HBA 12, HBD 4, PSA 208.62, QED 0.24
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)Nc2ccccc2N)cn1
InChIKey: CMWICCMDGCWIRR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 524.53, ALogP 4.72, HBA 6, HBD 2, PSA 115.35, QED 0.37
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(NCCO)cc1
InChIKey: GMSQJSAEHSCRQN-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.89, ALogP 5.05, HBA 4, HBD 4, PSA 73.39, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc(Cl)ccc1Cl)C(C)C)B(O)O
InChIKey: FHVABHAYZPJUPB-GJZGRUSLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.12
Compound (SMILES): O=C(CCCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc21)NO
InChIKey: NPWZMEXSTNQKPH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 437.58, ALogP 4.65, HBA 4, HBD 3, PSA 83.36, QED 0.3
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VWVDKFKCFKUUJB-OWYCYUENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: KXVFANIFHICLKY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 570.07, ALogP 4.83, HBA 6, HBD 1, PSA 118.85, QED 0.18
Compound (SMILES): O=C(COc1ccc(Cc2ccccc2)cc1)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: HURQPHROLGROAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 443.59, ALogP 3.59, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): COc1cccc([SeH])c1
InChIKey: UFLZHIFSSPRTHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 187.1
Compound (SMILES): O=C(NCc1c(F)cccc1C(F)(F)F)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIKey: RJQPLNSENSHCDV-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 484.45, ALogP 4.23, HBA 5, HBD 1, PSA 68.92, QED 0.4
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4o3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: NOFKWJNMOAZTGW-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 467.57, ALogP 5.33, HBA 6, HBD 1, PSA 74.5, QED 0.43
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)/C(C#N)=C/c2nccs2)cc1
InChIKey: XYPSBJIOOYVKLM-MKFFEQFDSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 6.29 nM (pChEMBL 8.199999809265137)
Descriptors: MW 685.85, ALogP 3.09, HBA 8, HBD 5, PSA 182.18, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](C)c1nc2cccc(-c3ccccc3)c2[nH]1)C(C)C
InChIKey: WSQRKRKVHJWRPI-QJSKOQLASA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to MBP-tagged human recombinant AF9 (487 to 568 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 814.04, ALogP 3.6, HBA 8, HBD 7, PSA 220.51, QED 0.1
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@H]2C)c1
InChIKey: CIPXFTLGPVQJKN-HUUCEWRRSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.44, ALogP 3.21, HBA 4, HBD 1, PSA 57.7, QED 0.9
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: HCMDFTKIAGRDJL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 638.69, ALogP 6.68, HBA 8, HBD 2, PSA 120, QED 0.17
Compound (SMILES): COC(=O)[C@H]1C=C[C@@H](Nc2ncnc3c2nnn3[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)C1
InChIKey: VARKRXJNUKYOEA-YYHQMBLXSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 453.48, ALogP -0.72, HBA 12, HBD 3, PSA 184.44, QED 0.35
Compound (SMILES): C#CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: CVWPKKKDWKQTSH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 404.49, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): CC(=O)N1CC[C@H]2CN([C@H]3CCC[C@@H](NC(=O)c4cc5c(F)ccc(C)c5[nH]4)C3)C[C@H]21
InChIKey: BMQZZTFEYYPYNC-RQXXJAGISA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (1434 to 1711 residues) (unknown origin) using SAM and biotin-Ahx-RKSAPATGGVKKPHR-NH2 as substrate preincubated for 30 mins followed by substrate addition by topcount scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.54, ALogP 3.21, HBA 3, HBD 2, PSA 68.44, QED 0.79
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: UBOFQOGNZXZZPE-HUBRGWSESA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human full length recombinant GST-tagged PRMT1 (2 to 371 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 636.67, ALogP 0.78, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCN=[N+]=[N-])CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: WACRVANKCOLGOH-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 411.55, ALogP 6.31, HBA 4, HBD 1, PSA 95.29, QED 0.25
Compound (SMILES): O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(-n4cccn4)cc3)CC2)nc1
InChIKey: BUMYTKZYNNGHLL-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 594.69, ALogP 4.54, HBA 7, HBD 1, PSA 100.43, QED 0.3
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4F)ccc3o2)cc1
InChIKey: IKSFQSJTWNYRSZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 405.39, ALogP 5.36, HBA 5, HBD 1, PSA 98.27, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: MYULXWMEGXTXSL-RVSZZEMNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.4053 nM (pChEMBL 9.390000343322754)
Descriptors: MW 403.87, ALogP 4.55, HBA 3, HBD 0, PSA 54.45, QED 0.33
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)NC3CC3)C2)n[nH]1
InChIKey: WNSMPEBHTSITSG-LLVKDONJSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 305.38, ALogP 1.21, HBA 3, HBD 3, PSA 90.12, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4Cl)s3)cc2)CC1
InChIKey: ICKZVMJSCGSEBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.96, ALogP 4.11, HBA 7, HBD 2, PSA 74.49, QED 0.6
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: NYLTZDTVJJMFKT-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.06, ALogP 6.7, HBA 5, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(c4ccc(OC)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: GGMNJDQGVCQCDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 21.54 nM (pChEMBL 7.670000076293945)
Descriptors: MW 570.62, ALogP 6.13, HBA 6, HBD 2, PSA 92.37, QED 0.26
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N4CCN(C)CC4)cc3)c2)CC1
InChIKey: BWNJPAGNUZNVNX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 617.77, ALogP 6.38, HBA 6, HBD 1, PSA 77.59, QED 0.28
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1CC1OC(=O)c2cc(N3CC[C@@H](O)C3)ccc21
InChIKey: UJHPRBNEIQZLLA-NYRJJRHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.39, ALogP 3.92, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CC(C)C)CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: IDDVSLRYKLDACE-OXOGCWQMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 2969.59
Compound (SMILES): CNCc1ccccc1-c1csc([C@@H](C)Nc2nnc(C)c3cc(OC)c(OC)cc23)c1
InChIKey: QHTFECZVBNGIPH-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): O=c1cc2c(nn1CC1CCN(C3=NS(=O)(=O)c4ccccc43)CC1)CCC2
InChIKey: NLYIQDCNUYJYRJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human Med1 cells using pyruvate as substrate incubated 10 mins by spectrophotometric analysis
Measurement: IC50 = 12.03 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.49, ALogP 1.59, HBA 6, HBD 0, PSA 84.63, QED 0.77
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncn2)cc1Nc1nccc(-c2cn(CCCO)c3ccccc23)n1
InChIKey: GGHJFMZZBAABTI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 595.71, ALogP 4.27, HBA 11, HBD 3, PSA 133.56, QED 0.18
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)NO
InChIKey: FQLCLMHMOFLVSV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/Flag-tagged human HDAC1 (1 to 482 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 734.81, ALogP 2.75, HBA 10, HBD 6, PSA 229.41, QED 0.05
Compound (SMILES): NC(=O)c1ccc(OCC2CCCC2)cc1
InChIKey: ONNDELCPTPJKGL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 219.28, ALogP 2.35, HBA 2, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): CC(F)(F)c1cc(Cl)ccc1-c1sc2cc(C(=O)O)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1
InChIKey: RFJXBIHGZYGXHY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 576.04, ALogP 8.1, HBA 5, HBD 1, PSA 59, QED 0.21
Compound (SMILES): O=C1[C@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1
InChIKey: COXQUJPRGLQAKZ-SJLPKXTDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.91, ALogP 3.22, HBA 6, HBD 2, PSA 90.04, QED 0.64
Compound (SMILES): COc1cc(OC)c(C2CC(c3ccc(C(F)(F)F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: HSRVMVOLVNUZNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 535.54, ALogP 4.73, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): CCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)c1
InChIKey: YTJJUZKZAOCETD-XSFVSMFZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 535.69, ALogP 6.98, HBA 5, HBD 0, PSA 73.64, QED 0.22
Compound (SMILES): Nc1ccc(-c2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1
InChIKey: NOVBPLFKRSMXOB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 329.36, ALogP 4.41, HBA 4, HBD 2, PSA 76.46, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: DCZGCOXWEMWFFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 524.63, ALogP 4.53, HBA 8, HBD 2, PSA 101.38, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccncc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: HQHBYWSODFQWDT-TUFLPTIASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.6, ALogP 0.97, HBA 6, HBD 4, PSA 146.36, QED 0.32
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)C)n4c3)c3ccccc32)cc1
InChIKey: PDQRLXXNHRRHKI-WUFINQPMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 577.73, ALogP 7.42, HBA 7, HBD 2, PSA 98.37, QED 0.22
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2CCc1ccccc1
InChIKey: JYLBPQXTYDSPKD-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 386.5, ALogP 2.86, HBA 5, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1CCN(C(c2ccc(-c3ccncc3)cc2)c2cc3c(cc2O)OCO3)C1
InChIKey: VPUZCLYIUAGHQX-ZAFBDEJNSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) measured by AlphaLisa-based screening assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.58, ALogP 5.33, HBA 7, HBD 1, PSA 81.12, QED 0.47
Compound (SMILES): Cn1cc2c(c1)-c1c(sc3nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn13)CC2
InChIKey: NQRQJUYGBOBQOV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) by ADP-glo kinase assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 486.6, ALogP 6.1, HBA 7, HBD 2, PSA 89.39, QED 0.32
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccccc2CSC[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: KYLMYZLCQJJVMF-RQTVHLMQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1107.38
Compound (SMILES): N#Cc1cccc(F)c1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: ZIAFALATELDBMK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 329.34, ALogP 4.38, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): Cc1ccc2nc1C1CCC(CC1)OCC1C(NS(C)(=O)=O)CC(C)N1C(=O)OCCO2
InChIKey: NQKQGEGFPCILBI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 467.59, ALogP 2.34, HBA 7, HBD 1, PSA 107.06, QED 0.71
Compound (SMILES): COc1ccc2cc(C3NCCc4c3[nH]c3ccc(F)cc43)ccc2c1.Cl
InChIKey: XJDQAWHCXBYNGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 2818 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.41, ALogP 4.7, HBA 2, HBD 2, PSA 37.05, QED 0.55
Compound (SMILES): CCN1C(=O)COc2c(CN(C)CCNC)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: COXHFPQLBUVXLI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 512.56, ALogP 3.57, HBA 8, HBD 2, PSA 91.85, QED 0.43
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIKey: MDZHPVWRGQFKCQ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 590.68, ALogP 2.63, HBA 7, HBD 1, PSA 126.71, QED 0.45